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

C35H40N6O2 — CID 126644114

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

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 126644114) has the molecular formula C35H40N6O2 and a molecular weight of 576.75 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-pyridin-3-ylpyridine-3-carboxamide
• PubChem CID: 126644114
• Molecular Formula: C35H40N6O2
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.32
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-pyridin-3-ylpyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cccnc5)cnc4N)cc3)cc2)CC1
• InChI: InChI=1S/C35H40N6O2/c1-40-16-18-41(19-17-40)23-25-7-11-27(12-8-25)28-13-9-26(10-14-28)24-43-33-6-2-5-32(33)39-35(42)31-20-30(22-38-34(31)36)29-4-3-15-37-21-29/h3-4,7-15,20-22,32-33H,2,5-6,16-19,23-24H2,1H3,(H2,36,38)(H,39,42)/t32-,33-/m0/s1
• InChIKey: VUCHSOVZBKYEDQ-LQJZCPKCSA-N
• XLogP: 5.01
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-pyridin-3-ylpyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-pyridin-3-ylpyridine-3-carboxamide (CID 126644114) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-pyridin-3-ylpyridine-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-pyridin-3-ylpyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-pyridin-3-ylpyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cccnc5)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-pyridin-3-ylpyridine-3-carboxamide?

The InChIKey is VUCHSOVZBKYEDQ-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H40N6O2/c1-40-16-18-41(19-17-40)23-25-7-11-27(12-8-25)28-13-9-26(10-14-28)24-43-33-6-2-5-32(33)39-35(42)31-20-30(22-38-34(31)36)29-4-3-15-37-21-29/h3-4,7-15,20-22,32-33H,2,5-6,16-19,23-24H2,1H3,(H2,36,38)(H,39,42)/t32-,33-/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-pyridin-3-ylpyridine-3-carboxamide?

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 576.75 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 126644114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).