N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide

C21H27N7O2S — CID 137366374

IUPACN-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESC[C@@H]1Cc2ncnc(N3CCC(NS(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C21H27N7O2S/c1-14-11-18-17(12-28(14)19-4-8-23-20-16(19)3-7-22-20)21(25-13-24-18)27-9-5-15(6-10-27)26-31(2,29)30/h3-4,7-8,13-15,26H,5-6,9-12H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyIEMPBXNQHMYTQP-CQSZACIVSA-N
MW441.56 g/mol
LogP1.82
Rot. Bonds4

About N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide

N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 137366374) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide
PubChem CID137366374
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC NameN-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESC[C@@H]1Cc2ncnc(N3CCC(NS(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C21H27N7O2S/c1-14-11-18-17(12-28(14)19-4-8-23-20-16(19)3-7-22-20)21(25-13-24-18)27-9-5-15(6-10-27)26-31(2,29)30/h3-4,7-8,13-15,26H,5-6,9-12H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyIEMPBXNQHMYTQP-CQSZACIVSA-N
XLogP1.82
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide (CID 137366374) is N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide is C[C@@H]1Cc2ncnc(N3CCC(NS(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12.
What is the InChIKey of N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is IEMPBXNQHMYTQP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-14-11-18-17(12-28(14)19-4-8-23-20-16(19)3-7-22-20)21(25-13-24-18)27-9-5-15(6-10-27)26-31(2,29)30/h3-4,7-8,13-15,26H,5-6,9-12H2,1-2H3,(H,22,23)/t14-/m1/s1.
What are the key properties of N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide?
N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 137366374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).