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

C28H27ClF2N8O3S — CID 137251364

IUPACN-[3-[3-amino-5-[(4S)-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
SMILESNc1nc(N2CCC3(CC2)CCC(F)(F)[C@H]3N)cnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl
InChIInChI=1S/C28H27ClF2N8O3S/c29-20-15(35-22(40)19-23(41)37-17-6-1-2-11-39(17)25(19)42)4-3-5-16(20)43-24-21(32)36-18(14-34-24)38-12-9-27(10-13-38)7-8-28(30,31)26(27)33/h1-6,11,14,26,41H,7-10,12-13,33H2,(H2,32,36)(H,35,40)/t26-/m0/s1
InChIKeyBXLKVERORUFAPP-SANMLTNESA-N
MW629.09 g/mol
LogP4.17
Rot. Bonds5

About N-[3-[3-amino-5-[(4S)-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

N-[3-[3-amino-5-[(4S)-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 (PubChem CID 137251364) has the molecular formula C28H27ClF2N8O3S and a molecular weight of 629.09 g/mol. Its IUPAC name is N-[3-[3-amino-5-[(4S)-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.

Molecular Properties

Compound NameN-[3-[3-amino-5-[(4S)-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
PubChem CID137251364
Molecular FormulaC28H27ClF2N8O3S
Molecular Weight629.09 g/mol
Exact Mass628.16
IUPAC NameN-[3-[3-amino-5-[(4S)-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
SMILESNc1nc(N2CCC3(CC2)CCC(F)(F)[C@H]3N)cnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl
InChIInChI=1S/C28H27ClF2N8O3S/c29-20-15(35-22(40)19-23(41)37-17-6-1-2-11-39(17)25(19)42)4-3-5-16(20)43-24-21(32)36-18(14-34-24)38-12-9-27(10-13-38)7-8-28(30,31)26(27)33/h1-6,11,14,26,41H,7-10,12-13,33H2,(H2,32,36)(H,35,40)/t26-/m0/s1
InChIKeyBXLKVERORUFAPP-SANMLTNESA-N
XLogP4.17
TPSA164.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.09
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[(4S)-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?
The IUPAC name of N-[3-[3-amino-5-[(4S)-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 137251364) is N-[3-[3-amino-5-[(4S)-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.
What is the SMILES notation for N-[3-[3-amino-5-[(4S)-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?
The canonical SMILES for N-[3-[3-amino-5-[(4S)-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 is Nc1nc(N2CCC3(CC2)CCC(F)(F)[C@H]3N)cnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl.
What is the InChIKey of N-[3-[3-amino-5-[(4S)-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?
The InChIKey is BXLKVERORUFAPP-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClF2N8O3S/c29-20-15(35-22(40)19-23(41)37-17-6-1-2-11-39(17)25(19)42)4-3-5-16(20)43-24-21(32)36-18(14-34-24)38-12-9-27(10-13-38)7-8-28(30,31)26(27)33/h1-6,11,14,26,41H,7-10,12-13,33H2,(H2,32,36)(H,35,40)/t26-/m0/s1.
What are the key properties of N-[3-[3-amino-5-[(4S)-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?
N-[3-[3-amino-5-[(4S)-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 has a molecular weight of 629.09 g/mol, XLogP of 4.17, 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-[(4S)-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 is sourced from PubChem (CID 137251364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).