2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C36H41N5O3 — CID 126644579

About 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 126644579) has the molecular formula C36H41N5O3 and a molecular weight of 591.76 g/mol. Its IUPAC name is 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
• PubChem CID: 126644579
• Molecular Formula: C36H41N5O3
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.32
• IUPAC Name: 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(O)cc5)cnc4N)cc3)cc2)CC1
• InChI: InChI=1S/C36H41N5O3/c1-40-17-19-41(20-18-40)23-25-5-9-27(10-6-25)28-11-7-26(8-12-28)24-44-34-4-2-3-33(34)39-36(43)32-21-30(22-38-35(32)37)29-13-15-31(42)16-14-29/h5-16,21-22,33-34,42H,2-4,17-20,23-24H2,1H3,(H2,37,38)(H,39,43)/t33-,34-/m0/s1
• InChIKey: LMMNGQGBDKICNS-HEVIKAOCSA-N
• XLogP: 5.32
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 126644579) is 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(O)cc5)cnc4N)cc3)cc2)CC1.

What is the InChIKey of 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

The InChIKey is LMMNGQGBDKICNS-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H41N5O3/c1-40-17-19-41(20-18-40)23-25-5-9-27(10-6-25)28-11-7-26(8-12-28)24-44-34-4-2-3-33(34)39-36(43)32-21-30(22-38-35(32)37)29-13-15-31(42)16-14-29/h5-16,21-22,33-34,42H,2-4,17-20,23-24H2,1H3,(H2,37,38)(H,39,43)/t33-,34-/m0/s1.

What are the key properties of 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?

2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 591.76 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).