N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C25H26ClN9O3S — CID 137251358

IUPACN-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCC1(CN)CCN(c2nnc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)c(N)n2)CC1
InChIInChI=1S/C25H26ClN9O3S/c1-25(13-27)8-11-34(12-9-25)24-31-19(28)22(32-33-24)39-15-6-4-5-14(18(15)26)29-20(36)17-21(37)30-16-7-2-3-10-35(16)23(17)38/h2-7,10,37H,8-9,11-13,27H2,1H3,(H,29,36)(H2,28,31,33)
InChIKeyMSVQUHDOSVTHQS-UHFFFAOYSA-N
MW568.06 g/mol
LogP2.79
Rot. Bonds6

About N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-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-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251358) has the molecular formula C25H26ClN9O3S and a molecular weight of 568.06 g/mol. Its IUPAC name is N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-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-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID137251358
Molecular FormulaC25H26ClN9O3S
Molecular Weight568.06 g/mol
Exact Mass567.16
IUPAC NameN-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCC1(CN)CCN(c2nnc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)c(N)n2)CC1
InChIInChI=1S/C25H26ClN9O3S/c1-25(13-27)8-11-34(12-9-25)24-31-19(28)22(32-33-24)39-15-6-4-5-14(18(15)26)29-20(36)17-21(37)30-16-7-2-3-10-35(16)23(17)38/h2-7,10,37H,8-9,11-13,27H2,1H3,(H,29,36)(H2,28,31,33)
InChIKeyMSVQUHDOSVTHQS-UHFFFAOYSA-N
XLogP2.79
TPSA177.65 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.06
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-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-[4-(aminomethyl)-4-methylpiperidin-1-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-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 137251358) is N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-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-[4-(aminomethyl)-4-methylpiperidin-1-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-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is CC1(CN)CCN(c2nnc(Sc3cccc(NC(=O)c4c(O)nc5ccccn5c4=O)c3Cl)c(N)n2)CC1.
What is the InChIKey of N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is MSVQUHDOSVTHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN9O3S/c1-25(13-27)8-11-34(12-9-25)24-31-19(28)22(32-33-24)39-15-6-4-5-14(18(15)26)29-20(36)17-21(37)30-16-7-2-3-10-35(16)23(17)38/h2-7,10,37H,8-9,11-13,27H2,1H3,(H,29,36)(H2,28,31,33).
What are the key properties of N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-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-[4-(aminomethyl)-4-methylpiperidin-1-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 568.06 g/mol, XLogP of 2.79, 6 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-[4-(aminomethyl)-4-methylpiperidin-1-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 137251358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).