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

C27H28ClN9O3S — CID 137251402

IUPACN-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNc1nc(N2CCC3(CCC[C@H]3N)CC2)nnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl
InChIInChI=1S/C27H28ClN9O3S/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/h1-3,5-6,8,12,17,39H,4,7,9-11,13-14,29H2,(H,31,38)(H2,30,33,35)/t17-/m1/s1
InChIKeyHNDAAOWXODRIBY-QGZVFWFLSA-N
MW594.10 g/mol
LogP3.32
Rot. Bonds5

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

N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251402) has the molecular formula C27H28ClN9O3S and a molecular weight of 594.10 g/mol. Its IUPAC name is N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID137251402
Molecular FormulaC27H28ClN9O3S
Molecular Weight594.10 g/mol
Exact Mass593.17
IUPAC NameN-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNc1nc(N2CCC3(CCC[C@H]3N)CC2)nnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl
InChIInChI=1S/C27H28ClN9O3S/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/h1-3,5-6,8,12,17,39H,4,7,9-11,13-14,29H2,(H,31,38)(H2,30,33,35)/t17-/m1/s1
InChIKeyHNDAAOWXODRIBY-QGZVFWFLSA-N
XLogP3.32
TPSA177.65 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.10
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-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-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 137251402) is N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is Nc1nc(N2CCC3(CCC[C@H]3N)CC2)nnc1Sc1cccc(NC(=O)c2c(O)nc3ccccn3c2=O)c1Cl.
What is the InChIKey of N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is HNDAAOWXODRIBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28ClN9O3S/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/h1-3,5-6,8,12,17,39H,4,7,9-11,13-14,29H2,(H,31,38)(H2,30,33,35)/t17-/m1/s1.
What are the key properties of N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[[5-amino-3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 594.10 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137251402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).