N-[3-[3-amino-5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C28H29ClN8O3S — CID 137251368

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-oxopyrido[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-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251368) has the molecular formula C28H29ClN8O3S and a molecular weight of 593.11 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-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-amino-5-[(4R)-4-amino-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: 137251368
• Molecular Formula: C28H29ClN8O3S
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.18
• IUPAC Name: N-[3-[3-amino-5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• SMILES: Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl
• InChI: InChI=1S/C28H29ClN8O3S/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/h1-3,5-6,8,12,15,18,39H,4,7,9-11,13-14,30H2,(H2,31,34)(H,33,38)/t18-/m1/s1
• InChIKey: ZVLLYAWRICTPLZ-GOSISDBHSA-N
• XLogP: 3.93
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-oxopyrido[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-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 137251368) 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-oxopyrido[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-oxopyrido[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-oxopyrido[1,2-a]pyrimidine-3-carboxamide is Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)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-oxopyrido[1,2-a]pyrimidine-3-carboxamide?

The InChIKey is ZVLLYAWRICTPLZ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29ClN8O3S/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/h1-3,5-6,8,12,15,18,39H,4,7,9-11,13-14,30H2,(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-oxopyrido[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-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 593.11 g/mol, XLogP of 3.93, 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-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137251368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).