N-[3-[3-amino-5-[(4R)-4-amino-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

C28H33ClN8O3S — CID 137251371

IUPACN-[3-[3-amino-5-[(4R)-4-amino-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
SMILESNc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C28H33ClN8O3S/c29-22-16(33-24(38)21-25(39)35-19-8-1-2-12-37(19)27(21)40)5-3-6-17(22)41-26-23(31)34-20(15-32-26)36-13-10-28(11-14-36)9-4-7-18(28)30/h3,5-6,15,18,39H,1-2,4,7-14,30H2,(H2,31,34)(H,33,38)/t18-/m1/s1
InChIKeyQZVSNMBRLYUYQI-GOSISDBHSA-N
MW597.15 g/mol
LogP3.81
Rot. Bonds5

About N-[3-[3-amino-5-[(4R)-4-amino-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-amino-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 (PubChem CID 137251371) has the molecular formula C28H33ClN8O3S and a molecular weight of 597.15 g/mol. Its IUPAC name is N-[3-[3-amino-5-[(4R)-4-amino-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.

Molecular Properties

Compound NameN-[3-[3-amino-5-[(4R)-4-amino-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
PubChem CID137251371
Molecular FormulaC28H33ClN8O3S
Molecular Weight597.15 g/mol
Exact Mass596.21
IUPAC NameN-[3-[3-amino-5-[(4R)-4-amino-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
SMILESNc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C28H33ClN8O3S/c29-22-16(33-24(38)21-25(39)35-19-8-1-2-12-37(19)27(21)40)5-3-6-17(22)41-26-23(31)34-20(15-32-26)36-13-10-28(11-14-36)9-4-7-18(28)30/h3,5-6,15,18,39H,1-2,4,7-14,30H2,(H2,31,34)(H,33,38)/t18-/m1/s1
InChIKeyQZVSNMBRLYUYQI-GOSISDBHSA-N
XLogP3.81
TPSA165.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.15
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[3-amino-5-[(4R)-4-amino-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[(4R)-4-amino-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?
The IUPAC name of N-[3-[3-amino-5-[(4R)-4-amino-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 (CID 137251371) is N-[3-[3-amino-5-[(4R)-4-amino-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.
What is the SMILES notation for N-[3-[3-amino-5-[(4R)-4-amino-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?
The canonical SMILES for N-[3-[3-amino-5-[(4R)-4-amino-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 is Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl.
What is the InChIKey of N-[3-[3-amino-5-[(4R)-4-amino-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?
The InChIKey is QZVSNMBRLYUYQI-GOSISDBHSA-N. The full InChI is InChI=1S/C28H33ClN8O3S/c29-22-16(33-24(38)21-25(39)35-19-8-1-2-12-37(19)27(21)40)5-3-6-17(22)41-26-23(31)34-20(15-32-26)36-13-10-28(11-14-36)9-4-7-18(28)30/h3,5-6,15,18,39H,1-2,4,7-14,30H2,(H2,31,34)(H,33,38)/t18-/m1/s1.
What are the key properties of N-[3-[3-amino-5-[(4R)-4-amino-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-amino-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 has a molecular weight of 597.15 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-[(4R)-4-amino-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 is sourced from PubChem (CID 137251371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).