N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C28H27ClN6O4S — CID 167041177

IUPACN-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6ccccn6c5=O)c4Cl)cn3)CC2)CO1
InChIInChI=1S/C28H27ClN6O4S/c1-17-13-28(16-39-17)8-11-34(12-9-28)21-14-31-22(15-30-21)40-19-6-4-5-18(24(19)29)32-25(36)23-26(37)33-20-7-2-3-10-35(20)27(23)38/h2-7,10,14-15,17,37H,8-9,11-13,16H2,1H3,(H,32,36)/t17-/m0/s1
InChIKeyZPWOAAXMYVVOIK-KRWDZBQOSA-N
MW579.08 g/mol
LogP4.64
Rot. Bonds5

About N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 167041177) has the molecular formula C28H27ClN6O4S and a molecular weight of 579.08 g/mol. Its IUPAC name is N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID167041177
Molecular FormulaC28H27ClN6O4S
Molecular Weight579.08 g/mol
Exact Mass578.15
IUPAC NameN-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6ccccn6c5=O)c4Cl)cn3)CC2)CO1
InChIInChI=1S/C28H27ClN6O4S/c1-17-13-28(16-39-17)8-11-34(12-9-28)21-14-31-22(15-30-21)40-19-6-4-5-18(24(19)29)32-25(36)23-26(37)33-20-7-2-3-10-35(20)27(23)38/h2-7,10,14-15,17,37H,8-9,11-13,16H2,1H3,(H,32,36)/t17-/m0/s1
InChIKeyZPWOAAXMYVVOIK-KRWDZBQOSA-N
XLogP4.64
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.08
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-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-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 167041177) is N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is C[C@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6ccccn6c5=O)c4Cl)cn3)CC2)CO1.
What is the InChIKey of N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is ZPWOAAXMYVVOIK-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H27ClN6O4S/c1-17-13-28(16-39-17)8-11-34(12-9-28)21-14-31-22(15-30-21)40-19-6-4-5-18(24(19)29)32-25(36)23-26(37)33-20-7-2-3-10-35(20)27(23)38/h2-7,10,14-15,17,37H,8-9,11-13,16H2,1H3,(H,32,36)/t17-/m0/s1.
What are the key properties of N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 579.08 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167041177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).