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

C25H29ClN8O4S — CID 154826514

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

N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide (PubChem CID 154826514) has the molecular formula C25H29ClN8O4S and a molecular weight of 573.08 g/mol. Its IUPAC name is N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 154826514
• Molecular Formula: C25H29ClN8O4S
• Molecular Weight: 573.08 g/mol
• Exact Mass: 572.17
• IUPAC Name: N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide
• SMILES: CC1(CN)CCN(C2NCC(Sc3cccc(NC(=O)c4c(O)nc5cnccn5c4=O)c3Cl)NC2=O)CC1
• InChI: InChI=1S/C25H29ClN8O4S/c1-25(13-27)5-8-33(9-6-25)20-23(37)32-17(12-29-20)39-15-4-2-3-14(19(15)26)30-21(35)18-22(36)31-16-11-28-7-10-34(16)24(18)38/h2-4,7,10-11,17,20,29,36H,5-6,8-9,12-13,27H2,1H3,(H,30,35)(H,32,37)
• InChIKey: YXKFNSSIRTYWQQ-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 166.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.08
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide (CID 154826514) is N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide is CC1(CN)CCN(C2NCC(Sc3cccc(NC(=O)c4c(O)nc5cnccn5c4=O)c3Cl)NC2=O)CC1.

What is the InChIKey of N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide?

The InChIKey is YXKFNSSIRTYWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O4S/c1-25(13-27)5-8-33(9-6-25)20-23(37)32-17(12-29-20)39-15-4-2-3-14(19(15)26)30-21(35)18-22(36)31-16-11-28-7-10-34(16)24(18)38/h2-4,7,10-11,17,20,29,36H,5-6,8-9,12-13,27H2,1H3,(H,30,35)(H,32,37).

What are the key properties of N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide?

N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 573.08 g/mol, XLogP of 1.23, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxopiperazin-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxopyrazino[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 154826514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).