4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

C22H22ClN7O3S — CID 167506119

IUPAC4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3cc(Cl)n(Cc4cccnc4N(C)S(C)(=O)=O)c3n2)cc1
InChIInChI=1S/C22H22ClN7O3S/c1-24-21(31)14-6-8-17(9-7-14)27-22-26-12-16-11-18(23)30(20(16)28-22)13-15-5-4-10-25-19(15)29(2)34(3,32)33/h4-12H,13H2,1-3H3,(H,24,31)(H,26,27,28)
InChIKeyWOZQAFCMKWXZQT-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.03
Rot. Bonds7

About 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 167506119) has the molecular formula C22H22ClN7O3S and a molecular weight of 499.98 g/mol. Its IUPAC name is 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID167506119
Molecular FormulaC22H22ClN7O3S
Molecular Weight499.98 g/mol
Exact Mass499.12
IUPAC Name4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc3cc(Cl)n(Cc4cccnc4N(C)S(C)(=O)=O)c3n2)cc1
InChIInChI=1S/C22H22ClN7O3S/c1-24-21(31)14-6-8-17(9-7-14)27-22-26-12-16-11-18(23)30(20(16)28-22)13-15-5-4-10-25-19(15)29(2)34(3,32)33/h4-12H,13H2,1-3H3,(H,24,31)(H,26,27,28)
InChIKeyWOZQAFCMKWXZQT-UHFFFAOYSA-N
XLogP3.03
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide
CID 59606302
N-[3-[[2-(5,6-dichloro-1-methylbenzimidazol-2-yl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 172512316
ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 165067443
N-[(1-methylcyclobutyl)methyl]-4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153307429
N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 171406336
N-methyl-N-[3-[2-[2-[4-(3-pyridin-2-ylpropanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2-pyridinyl]methanesulfonamide
CID 71182374
N-[3-[[[5-chloro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 168876484
3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 86627982
N-[3-[[[2-(4-dimethoxyphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 58293078
N-(1-hydroxy-3-methylbutan-2-yl)-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 76611250
CID 162586721
CID 162586721
N-[3-[2-[5-chloro-2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]ethyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 59606209

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 167506119) is 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc3cc(Cl)n(Cc4cccnc4N(C)S(C)(=O)=O)c3n2)cc1.
What is the InChIKey of 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is WOZQAFCMKWXZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O3S/c1-24-21(31)14-6-8-17(9-7-14)27-22-26-12-16-11-18(23)30(20(16)28-22)13-15-5-4-10-25-19(15)29(2)34(3,32)33/h4-12H,13H2,1-3H3,(H,24,31)(H,26,27,28).
What are the key properties of 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 499.98 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-7-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 167506119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).