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

C22H27ClN6O2S — CID 158072104

IUPACN-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-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)c2CN1c1cc(Cl)nc2c1C=CC2
InChIInChI=1S/C22H27ClN6O2S/c1-14-10-19-17(12-29(14)20-11-21(23)26-18-5-3-4-16(18)20)22(25-13-24-19)28-8-6-15(7-9-28)27-32(2,30)31/h3-4,11,13-15,27H,5-10,12H2,1-2H3/t14-/m1/s1
InChIKeyUPPOAQCMNQIRHV-CQSZACIVSA-N
MW475.02 g/mol
LogP2.56
Rot. Bonds4

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

N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 158072104) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide
PubChem CID158072104
Molecular FormulaC22H27ClN6O2S
Molecular Weight475.02 g/mol
Exact Mass474.16
IUPAC NameN-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-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)c2CN1c1cc(Cl)nc2c1C=CC2
InChIInChI=1S/C22H27ClN6O2S/c1-14-10-19-17(12-29(14)20-11-21(23)26-18-5-3-4-16(18)20)22(25-13-24-19)28-8-6-15(7-9-28)27-32(2,30)31/h3-4,11,13-15,27H,5-10,12H2,1-2H3/t14-/m1/s1
InChIKeyUPPOAQCMNQIRHV-CQSZACIVSA-N
XLogP2.56
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.02
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide (CID 158072104) is N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-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)c2CN1c1cc(Cl)nc2c1C=CC2.
What is the InChIKey of N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is UPPOAQCMNQIRHV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-14-10-19-17(12-29(14)20-11-21(23)26-18-5-3-4-16(18)20)22(25-13-24-19)28-8-6-15(7-9-28)27-32(2,30)31/h3-4,11,13-15,27H,5-10,12H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide?
N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 475.02 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 158072104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).