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

C35H41N5O2S — CID 126644465

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

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-methylthiophen-3-yl)pyridine-3-carboxamide (PubChem CID 126644465) has the molecular formula C35H41N5O2S and a molecular weight of 595.81 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-methylthiophen-3-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-(4-methylthiophen-3-yl)pyridine-3-carboxamide
• PubChem CID: 126644465
• Molecular Formula: C35H41N5O2S
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.30
• IUPAC Name: 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-methylthiophen-3-yl)pyridine-3-carboxamide
• SMILES: Cc1cscc1-c1cnc(N)c(C(=O)N[C@H]2CCC[C@@H]2OCc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)c1
• InChI: InChI=1S/C35H41N5O2S/c1-24-22-43-23-31(24)29-18-30(34(36)37-19-29)35(41)38-32-4-3-5-33(32)42-21-26-8-12-28(13-9-26)27-10-6-25(7-11-27)20-40-16-14-39(2)15-17-40/h6-13,18-19,22-23,32-33H,3-5,14-17,20-21H2,1-2H3,(H2,36,37)(H,38,41)/t32-,33-/m0/s1
• InChIKey: UKLDNCJVESNQNB-LQJZCPKCSA-N
• XLogP: 5.98
• TPSA: 83.72 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	595.81
LogP ≤ 5	5.98
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-(4-methylthiophen-3-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-(4-methylthiophen-3-yl)pyridine-3-carboxamide (CID 126644465) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-methylthiophen-3-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-(4-methylthiophen-3-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-(4-methylthiophen-3-yl)pyridine-3-carboxamide is Cc1cscc1-c1cnc(N)c(C(=O)N[C@H]2CCC[C@@H]2OCc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)c1.

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

The InChIKey is UKLDNCJVESNQNB-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H41N5O2S/c1-24-22-43-23-31(24)29-18-30(34(36)37-19-29)35(41)38-32-4-3-5-33(32)42-21-26-8-12-28(13-9-26)27-10-6-25(7-11-27)20-40-16-14-39(2)15-17-40/h6-13,18-19,22-23,32-33H,3-5,14-17,20-21H2,1-2H3,(H2,36,37)(H,38,41)/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-(4-methylthiophen-3-yl)pyridine-3-carboxamide?

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(4-methylthiophen-3-yl)pyridine-3-carboxamide has a molecular weight of 595.81 g/mol, XLogP of 5.98, 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-(4-methylthiophen-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).