N-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

C25H28ClFN8O3S — CID 137251369

IUPACN-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNCC1(F)CCN(c2cnc(Sc3cccc(NC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)c(N)n2)CC1
InChIInChI=1S/C25H28ClFN8O3S/c26-19-14(31-21(36)18-22(37)33-16-6-1-2-9-35(16)24(18)38)4-3-5-15(19)39-23-20(29)32-17(12-30-23)34-10-7-25(27,13-28)8-11-34/h3-5,12,37H,1-2,6-11,13,28H2,(H2,29,32)(H,31,36)
InChIKeySVCKVPQEIKVPAK-UHFFFAOYSA-N
MW575.07 g/mol
LogP2.98
Rot. Bonds6

About N-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-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-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251369) has the molecular formula C25H28ClFN8O3S and a molecular weight of 575.07 g/mol. Its IUPAC name is N-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-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-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID137251369
Molecular FormulaC25H28ClFN8O3S
Molecular Weight575.07 g/mol
Exact Mass574.17
IUPAC NameN-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESNCC1(F)CCN(c2cnc(Sc3cccc(NC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)c(N)n2)CC1
InChIInChI=1S/C25H28ClFN8O3S/c26-19-14(31-21(36)18-22(37)33-16-6-1-2-9-35(16)24(18)38)4-3-5-15(19)39-23-20(29)32-17(12-30-23)34-10-7-25(27,13-28)8-11-34/h3-5,12,37H,1-2,6-11,13,28H2,(H2,29,32)(H,31,36)
InChIKeySVCKVPQEIKVPAK-UHFFFAOYSA-N
XLogP2.98
TPSA165.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-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-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 137251369) is N-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-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-[4-(aminomethyl)-4-fluoropiperidin-1-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-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is NCC1(F)CCN(c2cnc(Sc3cccc(NC(=O)c4c(O)nc5n(c4=O)CCCC5)c3Cl)c(N)n2)CC1.
What is the InChIKey of N-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-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 SVCKVPQEIKVPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN8O3S/c26-19-14(31-21(36)18-22(37)33-16-6-1-2-9-35(16)24(18)38)4-3-5-15(19)39-23-20(29)32-17(12-30-23)34-10-7-25(27,13-28)8-11-34/h3-5,12,37H,1-2,6-11,13,28H2,(H2,29,32)(H,31,36).
What are the key properties of N-[3-[3-amino-5-[4-(aminomethyl)-4-fluoropiperidin-1-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-[4-(aminomethyl)-4-fluoropiperidin-1-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 575.07 g/mol, XLogP of 2.98, 6 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-[4-(aminomethyl)-4-fluoropiperidin-1-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 137251369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).