3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C29H39ClN8O2 — CID 88854378

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 88854378) has the molecular formula C29H39ClN8O2 and a molecular weight of 567.14 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 88854378
• Molecular Formula: C29H39ClN8O2
• Molecular Weight: 567.14 g/mol
• Exact Mass: 566.29
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CC(CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NCCc1cccc(O)c1
• InChI: InChI=1S/C29H39ClN8O2/c1-19(34-17-15-22-9-5-10-23(39)18-22)6-4-8-21-13-11-20(12-14-21)7-2-3-16-35-29(33)38-28(40)24-26(31)37-27(32)25(30)36-24/h5,9-14,18-19,34,39H,2-4,6-8,15-17H2,1H3,(H4,31,32,37)(H3,33,35,38,40)
• InChIKey: UTCMYEDEIDEXRE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 177.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.14
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 88854378) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CC(CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NCCc1cccc(O)c1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is UTCMYEDEIDEXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O2/c1-19(34-17-15-22-9-5-10-23(39)18-22)6-4-8-21-13-11-20(12-14-21)7-2-3-16-35-29(33)38-28(40)24-26(31)37-27(32)25(30)36-24/h5,9-14,18-19,34,39H,2-4,6-8,15-17H2,1H3,(H4,31,32,37)(H3,33,35,38,40).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 567.14 g/mol, XLogP of 3.61, 14 rotatable bonds, 6 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-[4-[4-[2-(3-hydroxyphenyl)ethylamino]pentyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 88854378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).