2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide

C47H62ClN11O6 — CID 171081027

About 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide

2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide (PubChem CID 171081027) has the molecular formula C47H62ClN11O6 and a molecular weight of 912.54 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide
• PubChem CID: 171081027
• Molecular Formula: C47H62ClN11O6
• Molecular Weight: 912.54 g/mol
• Exact Mass: 911.46
• IUPAC Name: 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide
• SMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOC4CCN(/C(N)=C/C=C(\N)C(=O)NC5CCCCC5)CC4)cc3OC)nc2N1C1CCCC1.N#Cc1ccc(O)cc1Cl
• InChI: InChI=1S/C40H58N10O5.C7H4ClNO/c1-4-32-39(53)48(2)33-25-44-40(47-36(33)50(32)28-12-8-9-13-28)46-31-16-14-26(24-34(31)54-3)37(51)43-20-23-55-29-18-21-49(22-19-29)35(42)17-15-30(41)38(52)45-27-10-6-5-7-11-27;8-7-3-6(10)2-1-5(7)4-9/h14-17,24-25,27-29,32H,4-13,18-23,41-42H2,1-3H3,(H,43,51)(H,45,52)(H,44,46,47);1-3,10H/b30-15-,35-17+
• InChIKey: ALPNFFFZFBSWTI-VHMFNYMXSA-N
• XLogP: 5.95
• TPSA: 237.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	912.54
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide?

The IUPAC name of 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide (CID 171081027) is 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide.

What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide?

The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide is CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOC4CCN(/C(N)=C/C=C(\N)C(=O)NC5CCCCC5)CC4)cc3OC)nc2N1C1CCCC1.N#Cc1ccc(O)cc1Cl.

What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide?

The InChIKey is ALPNFFFZFBSWTI-VHMFNYMXSA-N. The full InChI is InChI=1S/C40H58N10O5.C7H4ClNO/c1-4-32-39(53)48(2)33-25-44-40(47-36(33)50(32)28-12-8-9-13-28)46-31-16-14-26(24-34(31)54-3)37(51)43-20-23-55-29-18-21-49(22-19-29)35(42)17-15-30(41)38(52)45-27-10-6-5-7-11-27;8-7-3-6(10)2-1-5(7)4-9/h14-17,24-25,27-29,32H,4-13,18-23,41-42H2,1-3H3,(H,43,51)(H,45,52)(H,44,46,47);1-3,10H/b30-15-,35-17+;.

What are the key properties of 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide?

2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide has a molecular weight of 912.54 g/mol, XLogP of 5.95, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-hydroxybenzonitrile;4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-N-[2-[1-[(1E,3Z)-1,4-diamino-5-(cyclohexylamino)-5-oxopenta-1,3-dienyl]piperidin-4-yl]oxyethyl]-3-methoxybenzamide is sourced from PubChem (CID 171081027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).