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

C29H34ClFN8O3S — CID 146563042

IUPACN-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6n(c5=O)CCCC6)c4Cl)c(N)n3)CC2)[C@H](N)[C@H]1F
InChIInChI=1S/C29H34ClFN8O3S/c1-15-13-29(23(32)22(15)31)8-11-38(12-9-29)19-14-34-27(24(33)36-19)43-17-6-4-5-16(21(17)30)35-25(40)20-26(41)37-18-7-2-3-10-39(18)28(20)42/h4-6,14-15,22-23,41H,2-3,7-13,32H2,1H3,(H2,33,36)(H,35,40)/t15-,22+,23-/m1/s1
InChIKeyRALDVCFGFPCNSJ-AIYSXCBHSA-N
MW629.16 g/mol
LogP4.01
Rot. Bonds5

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

N-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 146563042) has the molecular formula C29H34ClFN8O3S and a molecular weight of 629.16 g/mol. Its IUPAC name is N-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID146563042
Molecular FormulaC29H34ClFN8O3S
Molecular Weight629.16 g/mol
Exact Mass628.21
IUPAC NameN-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6n(c5=O)CCCC6)c4Cl)c(N)n3)CC2)[C@H](N)[C@H]1F
InChIInChI=1S/C29H34ClFN8O3S/c1-15-13-29(23(32)22(15)31)8-11-38(12-9-29)19-14-34-27(24(33)36-19)43-17-6-4-5-16(21(17)30)35-25(40)20-26(41)37-18-7-2-3-10-39(18)28(20)42/h4-6,14-15,22-23,41H,2-3,7-13,32H2,1H3,(H2,33,36)(H,35,40)/t15-,22+,23-/m1/s1
InChIKeyRALDVCFGFPCNSJ-AIYSXCBHSA-N
XLogP4.01
TPSA165.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-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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Related Compounds

US10934285, Example 24
CID 137251371
US10934285, Example 14
CID 137251363
US10934285, Example 22
CID 137251364
US10934285, Example 15
CID 137251367
US10934285, Example 16
CID 137251369
US10934285, Example 13
CID 137251372
US10934285, Example 18
CID 137251412
US10934285, Example 28
CID 137287264
US11827644, Example 11
CID 163985026
US10934285, Example 19
CID 137251394
US10934285, Example 20
CID 137251396
US10934285, Example 55
CID 132249807

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-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-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 146563042) is N-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-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-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-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-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is C[C@@H]1CC2(CCN(c3cnc(Sc4cccc(NC(=O)c5c(O)nc6n(c5=O)CCCC6)c4Cl)c(N)n3)CC2)[C@H](N)[C@H]1F.
What is the InChIKey of N-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is RALDVCFGFPCNSJ-AIYSXCBHSA-N. The full InChI is InChI=1S/C29H34ClFN8O3S/c1-15-13-29(23(32)22(15)31)8-11-38(12-9-29)19-14-34-27(24(33)36-19)43-17-6-4-5-16(21(17)30)35-25(40)20-26(41)37-18-7-2-3-10-39(18)28(20)42/h4-6,14-15,22-23,41H,2-3,7-13,32H2,1H3,(H2,33,36)(H,35,40)/t15-,22+,23-/m1/s1.
What are the key properties of N-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[3-amino-5-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 629.16 g/mol, XLogP of 4.01, 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-[(2R,3S,4S)-4-amino-3-fluoro-2-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146563042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).