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

C29H34ClF2N7O3S — CID 137251365

IUPACN-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCN1C(N)=C(Sc2cccc(NC(=O)c3c(O)nc4n(c3=O)CCCC4)c2Cl)N=CC1N1CCC2(CC1)CCC(F)(F)C2
InChIInChI=1S/C29H34ClF2N7O3S/c1-37-20(38-13-10-28(11-14-38)8-9-29(31,32)16-28)15-34-26(23(37)33)43-18-6-4-5-17(22(18)30)35-24(40)21-25(41)36-19-7-2-3-12-39(19)27(21)42/h4-6,15,20,41H,2-3,7-14,16,33H2,1H3,(H,35,40)
InChIKeyZBSVLBMQTOXZOQ-UHFFFAOYSA-N
MW634.15 g/mol
LogP4.61
Rot. Bonds5

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

N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251365) has the molecular formula C29H34ClF2N7O3S and a molecular weight of 634.15 g/mol. Its IUPAC name is N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID137251365
Molecular FormulaC29H34ClF2N7O3S
Molecular Weight634.15 g/mol
Exact Mass633.21
IUPAC NameN-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCN1C(N)=C(Sc2cccc(NC(=O)c3c(O)nc4n(c3=O)CCCC4)c2Cl)N=CC1N1CCC2(CC1)CCC(F)(F)C2
InChIInChI=1S/C29H34ClF2N7O3S/c1-37-20(38-13-10-28(11-14-38)8-9-29(31,32)16-28)15-34-26(23(37)33)43-18-6-4-5-17(22(18)30)35-24(40)21-25(41)36-19-7-2-3-12-39(19)27(21)42/h4-6,15,20,41H,2-3,7-14,16,33H2,1H3,(H,35,40)
InChIKeyZBSVLBMQTOXZOQ-UHFFFAOYSA-N
XLogP4.61
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.15
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-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-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-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-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 137251365) is N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-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-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-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-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is CN1C(N)=C(Sc2cccc(NC(=O)c3c(O)nc4n(c3=O)CCCC4)c2Cl)N=CC1N1CCC2(CC1)CCC(F)(F)C2.
What is the InChIKey of N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is ZBSVLBMQTOXZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF2N7O3S/c1-37-20(38-13-10-28(11-14-38)8-9-29(31,32)16-28)15-34-26(23(37)33)43-18-6-4-5-17(22(18)30)35-24(40)21-25(41)36-19-7-2-3-12-39(19)27(21)42/h4-6,15,20,41H,2-3,7-14,16,33H2,1H3,(H,35,40).
What are the key properties of N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 634.15 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-amino-2-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-1-methyl-2H-pyrazin-5-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137251365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).