N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

C31H32ClN9O3S — CID 163272334

IUPACN-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C31H32ClN9O3S/c32-24-18(37-27(42)23-28(43)39-21-8-1-2-12-41(21)30(23)44)6-3-7-20(24)45-29-26(34)38-22(16-36-29)40-13-9-31(10-14-40)15-19-17(25(31)33)5-4-11-35-19/h3-7,11,16,25,43H,1-2,8-10,12-15,33H2,(H2,34,38)(H,37,42)/t25-/m1/s1
InChIKeyOCSWOWJSUTVLQS-RUZDIDTESA-N
MW646.18 g/mol
LogP3.95
Rot. Bonds5

About N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 163272334) has the molecular formula C31H32ClN9O3S and a molecular weight of 646.18 g/mol. Its IUPAC name is N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID163272334
Molecular FormulaC31H32ClN9O3S
Molecular Weight646.18 g/mol
Exact Mass645.20
IUPAC NameN-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C31H32ClN9O3S/c32-24-18(37-27(42)23-28(43)39-21-8-1-2-12-41(21)30(23)44)6-3-7-20(24)45-29-26(34)38-22(16-36-29)40-13-9-31(10-14-40)15-19-17(25(31)33)5-4-11-35-19/h3-7,11,16,25,43H,1-2,8-10,12-15,33H2,(H2,34,38)(H,37,42)/t25-/m1/s1
InChIKeyOCSWOWJSUTVLQS-RUZDIDTESA-N
XLogP3.95
TPSA178.17 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.18
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[3-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 175562050
(5S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 135337300
N-[3-[3-amino-5-(4-amino-3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 146563062
N-(3-tert-butylsulfanyl-2-chlorophenyl)-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
CID 171473477
N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide
CID 177380213
N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
CID 176529576
2-[[4-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]amino]ethanol
CID 163833910
N-[3-[3-amino-5-[(4R)-4-amino-2-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;N-[3-[3-amino-5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide;3-[2-[3-[3-amino-5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetyl]-2-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl N-[[1-[6-amino-5-[2-chloro-3-[(2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 157215158
(1S)-1'-[6-amino-5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155385229
1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone
CID 162383083
(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
CID 142434126
(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155385295

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 163272334) is N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is Nc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl.
What is the InChIKey of N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is OCSWOWJSUTVLQS-RUZDIDTESA-N. The full InChI is InChI=1S/C31H32ClN9O3S/c32-24-18(37-27(42)23-28(43)39-21-8-1-2-12-41(21)30(23)44)6-3-7-20(24)45-29-26(34)38-22(16-36-29)40-13-9-31(10-14-40)15-19-17(25(31)33)5-4-11-35-19/h3-7,11,16,25,43H,1-2,8-10,12-15,33H2,(H2,34,38)(H,37,42)/t25-/m1/s1.
What are the key properties of N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 646.18 g/mol, XLogP of 3.95, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 163272334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).