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

C24H25ClN10O3S — CID 137251352

About N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[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-oxopyrazino[1,2-a]pyrimidine-3-carboxamide (PubChem CID 137251352) has the molecular formula C24H25ClN10O3S and a molecular weight of 569.05 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-oxopyrazino[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 137251352
• Molecular Formula: C24H25ClN10O3S
• Molecular Weight: 569.05 g/mol
• Exact Mass: 568.15
• IUPAC Name: N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide
• SMILES: CC1(CN)CCN(c2nnc(Sc3cccc(NC(=O)c4c(O)nc5cnccn5c4=O)c3Cl)c(N)n2)CC1
• InChI: InChI=1S/C24H25ClN10O3S/c1-24(12-26)5-8-34(9-6-24)23-31-18(27)21(32-33-23)39-14-4-2-3-13(17(14)25)29-19(36)16-20(37)30-15-11-28-7-10-35(15)22(16)38/h2-4,7,10-11,37H,5-6,8-9,12,26H2,1H3,(H,29,36)(H2,27,31,33)
• InChIKey: XPUOOXTUODGYTF-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 190.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.05
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-oxopyrazino[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-oxopyrazino[1,2-a]pyrimidine-3-carboxamide (CID 137251352) is N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[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-oxopyrazino[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-oxopyrazino[1,2-a]pyrimidine-3-carboxamide is CC1(CN)CCN(c2nnc(Sc3cccc(NC(=O)c4c(O)nc5cnccn5c4=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-oxopyrazino[1,2-a]pyrimidine-3-carboxamide?

The InChIKey is XPUOOXTUODGYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN10O3S/c1-24(12-26)5-8-34(9-6-24)23-31-18(27)21(32-33-23)39-14-4-2-3-13(17(14)25)29-19(36)16-20(37)30-15-11-28-7-10-35(15)22(16)38/h2-4,7,10-11,37H,5-6,8-9,12,26H2,1H3,(H,29,36)(H2,27,31,33).

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-oxopyrazino[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-oxopyrazino[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 569.05 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 13 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-oxopyrazino[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137251352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).