3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide

C26H35ClN10O2 — CID 134350478

About 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 134350478) has the molecular formula C26H35ClN10O2 and a molecular weight of 555.09 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 134350478
• Molecular Formula: C26H35ClN10O2
• Molecular Weight: 555.09 g/mol
• Exact Mass: 554.26
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CN1CCN(C(=O)N2CCC(CCc3cc#ccc3)(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)CC1
• InChI: InChI=1S/C26H35ClN10O2/c1-35-13-15-37(16-14-35)25(39)36-11-9-26(10-12-36,8-7-18-5-3-2-4-6-18)17-31-24(30)34-23(38)19-21(28)33-22(29)20(27)32-19/h3,5-6H,7-17H2,1H3,(H4,28,29,33)(H3,30,31,34,38)
• InChIKey: WCORDFUZCIPDFC-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 172.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.09
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide (CID 134350478) is 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide is CN1CCN(C(=O)N2CCC(CCc3cc#ccc3)(C/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)CC1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is WCORDFUZCIPDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN10O2/c1-35-13-15-37(16-14-35)25(39)36-11-9-26(10-12-36,8-7-18-5-3-2-4-6-18)17-31-24(30)34-23(38)19-21(28)33-22(29)20(27)32-19/h3,5-6H,7-17H2,1H3,(H4,28,29,33)(H3,30,31,34,38).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 555.09 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[[4-(2-cyclohexa-1,5-dien-3-yn-1-ylethyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 134350478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).