N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

C28H36ClN9O3S — CID 137251403

IUPACN-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCN1NC(N2CCC3(CCC[C@H]3N)CC2)=NC(N)=C1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C28H36ClN9O3S/c1-36-26(22(31)34-27(35-36)37-14-11-28(12-15-37)10-5-8-18(28)30)42-17-7-4-6-16(21(17)29)32-23(39)20-24(40)33-19-9-2-3-13-38(19)25(20)41/h4,6-7,18,40H,2-3,5,8-15,30-31H2,1H3,(H,32,39)(H,34,35)/t18-/m1/s1
InChIKeyKIBNMUJHFVGVEX-GOSISDBHSA-N
MW614.18 g/mol
LogP2.77
Rot. Bonds4

About N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251403) has the molecular formula C28H36ClN9O3S and a molecular weight of 614.18 g/mol. Its IUPAC name is N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID137251403
Molecular FormulaC28H36ClN9O3S
Molecular Weight614.18 g/mol
Exact Mass613.24
IUPAC NameN-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCN1NC(N2CCC3(CCC[C@H]3N)CC2)=NC(N)=C1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C28H36ClN9O3S/c1-36-26(22(31)34-27(35-36)37-14-11-28(12-15-37)10-5-8-18(28)30)42-17-7-4-6-16(21(17)29)32-23(39)20-24(40)33-19-9-2-3-13-38(19)25(20)41/h4,6-7,18,40H,2-3,5,8-15,30-31H2,1H3,(H,32,39)(H,34,35)/t18-/m1/s1
InChIKeyKIBNMUJHFVGVEX-GOSISDBHSA-N
XLogP2.77
TPSA167.13 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.18
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-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-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-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-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-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 137251403) is N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-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-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-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-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is CN1NC(N2CCC3(CCC[C@H]3N)CC2)=NC(N)=C1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl.
What is the InChIKey of N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is KIBNMUJHFVGVEX-GOSISDBHSA-N. The full InChI is InChI=1S/C28H36ClN9O3S/c1-36-26(22(31)34-27(35-36)37-14-11-28(12-15-37)10-5-8-18(28)30)42-17-7-4-6-16(21(17)29)32-23(39)20-24(40)33-19-9-2-3-13-38(19)25(20)41/h4,6-7,18,40H,2-3,5,8-15,30-31H2,1H3,(H,32,39)(H,34,35)/t18-/m1/s1.
What are the key properties of N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 614.18 g/mol, XLogP of 2.77, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137251403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).