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

C40H48N6O3 — CID 126644120

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

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide (PubChem CID 126644120) has the molecular formula C40H48N6O3 and a molecular weight of 660.86 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide
• PubChem CID: 126644120
• Molecular Formula: C40H48N6O3
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.38
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(N6CCOCC6)cc5)cnc4N)cc3)cc2)CC1
• InChI: InChI=1S/C40H48N6O3/c1-44-17-19-45(20-18-44)27-29-5-9-31(10-6-29)32-11-7-30(8-12-32)28-49-38-4-2-3-37(38)43-40(47)36-25-34(26-42-39(36)41)33-13-15-35(16-14-33)46-21-23-48-24-22-46/h5-16,25-26,37-38H,2-4,17-24,27-28H2,1H3,(H2,41,42)(H,43,47)/t37-,38-/m0/s1
• InChIKey: XXMLUUNQKHAVBJ-UWXQCODUSA-N
• XLogP: 5.45
• TPSA: 96.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide (CID 126644120) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5ccc(N6CCOCC6)cc5)cnc4N)cc3)cc2)CC1.

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

The InChIKey is XXMLUUNQKHAVBJ-UWXQCODUSA-N. The full InChI is InChI=1S/C40H48N6O3/c1-44-17-19-45(20-18-44)27-29-5-9-31(10-6-29)32-11-7-30(8-12-32)28-49-38-4-2-3-37(38)43-40(47)36-25-34(26-42-39(36)41)33-13-15-35(16-14-33)46-21-23-48-24-22-46/h5-16,25-26,37-38H,2-4,17-24,27-28H2,1H3,(H2,41,42)(H,43,47)/t37-,38-/m0/s1.

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

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide has a molecular weight of 660.86 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 126644120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).