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A1AK7 : Summary

Code

A1AK7

One-letter code

X

Molecule name

2-[(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N-methylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N-methylacetamide
OpenEye OEToolkits 2.0.7 2-[4-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-~{N}-methyl-ethanamide

Formula

C25 H29 N7 O3 S

Formal charge

0

Molecular weight

507.608 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)NC

IUPAC InChI

InChI=1S/C25H29N7O3S/c1-15(2)23(17-7-6-16-5-4-8-36(34,35)21(16)9-17)31-25-19-10-20(30-24(19)27-14-28-25)18-11-29-32(12-18)13-22(33)26-3/h6-7,9-12,14-15,23H,4-5,8,13H2,1-3H3,(H,26,33)(H2,27,28,30,31)/t23-/m0/s1

IUPAC InChI key

DSXQJBKPJALISD-QHCPKHFHSA-N
A1AK7

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-05

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned