2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide

C29H35N5O3 — CID 126654212

About 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide

2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide (PubChem CID 126654212) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide
• PubChem CID: 126654212
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4COCC4NC(=O)c4cccnc4N)cc3)cc2)CC1
• InChI: InChI=1S/C29H35N5O3/c1-33-13-15-34(16-14-33)17-21-4-8-23(9-5-21)24-10-6-22(7-11-24)18-37-27-20-36-19-26(27)32-29(35)25-3-2-12-31-28(25)30/h2-12,26-27H,13-20H2,1H3,(H2,30,31)(H,32,35)/t26?,27-/m0/s1
• InChIKey: CXTQTURBDSEPDD-GEVKEYJPSA-N
• XLogP: 2.79
• TPSA: 92.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide (CID 126654212) is 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4COCC4NC(=O)c4cccnc4N)cc3)cc2)CC1.

What is the InChIKey of 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide?

The InChIKey is CXTQTURBDSEPDD-GEVKEYJPSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-33-13-15-34(16-14-33)17-21-4-8-23(9-5-21)24-10-6-22(7-11-24)18-37-27-20-36-19-26(27)32-29(35)25-3-2-12-31-28(25)30/h2-12,26-27H,13-20H2,1H3,(H2,30,31)(H,32,35)/t26?,27-/m0/s1.

What are the key properties of 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide?

2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 126654212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).