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

C39H50N8O2 — CID 126644731

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

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 126644731) has the molecular formula C39H50N8O2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxamide
• PubChem CID: 126644731
• Molecular Formula: C39H50N8O2
• Molecular Weight: 662.88 g/mol
• Exact Mass: 662.41
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxamide
• SMILES: CN1CCC(n2cc(-c3cnc(N)c(C(=O)N[C@H]4CCC[C@@H]4OCc4ccc(-c5ccc(CN6CCN(C)CC6)cc5)cc4)c3)cn2)CC1
• InChI: InChI=1S/C39H50N8O2/c1-44-16-14-34(15-17-44)47-26-33(24-42-47)32-22-35(38(40)41-23-32)39(48)43-36-4-3-5-37(36)49-27-29-8-12-31(13-9-29)30-10-6-28(7-11-30)25-46-20-18-45(2)19-21-46/h6-13,22-24,26,34,36-37H,3-5,14-21,25,27H2,1-2H3,(H2,40,41)(H,43,48)/t36-,37-/m0/s1
• InChIKey: XWCYFQTYKQHZMY-BCRBLDSWSA-N
• XLogP: 5.08
• TPSA: 104.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.88
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxamide (CID 126644731) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxamide is CN1CCC(n2cc(-c3cnc(N)c(C(=O)N[C@H]4CCC[C@@H]4OCc4ccc(-c5ccc(CN6CCN(C)CC6)cc5)cc4)c3)cn2)CC1.

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

The InChIKey is XWCYFQTYKQHZMY-BCRBLDSWSA-N. The full InChI is InChI=1S/C39H50N8O2/c1-44-16-14-34(15-17-44)47-26-33(24-42-47)32-22-35(38(40)41-23-32)39(48)43-36-4-3-5-37(36)49-27-29-8-12-31(13-9-29)30-10-6-28(7-11-30)25-46-20-18-45(2)19-21-46/h6-13,22-24,26,34,36-37H,3-5,14-21,25,27H2,1-2H3,(H2,40,41)(H,43,48)/t36-,37-/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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxamide?

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 662.88 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 126644731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).