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

C27H34ClN9O3S — CID 146613777

IUPACN-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2-dihydro-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNC1=C(Sc2cccc(NC(=O)c3c(O)nc4n(c3=O)CCCC4)c2Cl)NNC(N2CCC3(CCC[C@H]3N)CC2)=N1
InChIInChI=1S/C27H34ClN9O3S/c28-20-15(31-22(38)19-23(39)32-18-8-1-2-12-37(18)25(19)40)5-3-6-16(20)41-24-21(30)33-26(35-34-24)36-13-10-27(11-14-36)9-4-7-17(27)29/h3,5-6,17,34,39H,1-2,4,7-14,29-30H2,(H,31,38)(H,33,35)/t17-/m1/s1
InChIKeyKYGYTYQGEMZJLS-QGZVFWFLSA-N
MW600.15 g/mol
LogP2.43
Rot. Bonds4

About N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2-dihydro-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]-1,2-dihydro-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 146613777) has the molecular formula C27H34ClN9O3S and a molecular weight of 600.15 g/mol. Its IUPAC name is N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2-dihydro-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]-1,2-dihydro-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 CID146613777
Molecular FormulaC27H34ClN9O3S
Molecular Weight600.15 g/mol
Exact Mass599.22
IUPAC NameN-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2-dihydro-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNC1=C(Sc2cccc(NC(=O)c3c(O)nc4n(c3=O)CCCC4)c2Cl)NNC(N2CCC3(CCC[C@H]3N)CC2)=N1
InChIInChI=1S/C27H34ClN9O3S/c28-20-15(31-22(38)19-23(39)32-18-8-1-2-12-37(18)25(19)40)5-3-6-16(20)41-24-21(30)33-26(35-34-24)36-13-10-27(11-14-36)9-4-7-17(27)29/h3,5-6,17,34,39H,1-2,4,7-14,29-30H2,(H,31,38)(H,33,35)/t17-/m1/s1
InChIKeyKYGYTYQGEMZJLS-QGZVFWFLSA-N
XLogP2.43
TPSA175.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.15
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2-dihydro-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]-1,2-dihydro-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]-1,2-dihydro-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 146613777) is N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2-dihydro-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]-1,2-dihydro-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]-1,2-dihydro-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 NC1=C(Sc2cccc(NC(=O)c3c(O)nc4n(c3=O)CCCC4)c2Cl)NNC(N2CCC3(CCC[C@H]3N)CC2)=N1.
What is the InChIKey of N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2-dihydro-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 KYGYTYQGEMZJLS-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H34ClN9O3S/c28-20-15(31-22(38)19-23(39)32-18-8-1-2-12-37(18)25(19)40)5-3-6-16(20)41-24-21(30)33-26(35-34-24)36-13-10-27(11-14-36)9-4-7-17(27)29/h3,5-6,17,34,39H,1-2,4,7-14,29-30H2,(H,31,38)(H,33,35)/t17-/m1/s1.
What are the key properties of N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2-dihydro-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]-1,2-dihydro-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 600.15 g/mol, XLogP of 2.43, 4 rotatable bonds, 6 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]-1,2-dihydro-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 146613777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).