2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

C38H44N6O3 — CID 153439154

About 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 153439154) has the molecular formula C38H44N6O3 and a molecular weight of 632.81 g/mol. Its IUPAC name is 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 153439154
• Molecular Formula: C38H44N6O3
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.35
• IUPAC Name: 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: CC(C)(c1ccc(-c2cnc(N)c(C(=O)NC3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C3)c2)cc1)N1CCN(CCO)CC1
• InChI: InChI=1S/C38H44N6O3/c1-38(2,44-20-18-42(19-21-44)22-23-45)32-14-12-29(13-15-32)31-24-34(35(39)40-25-31)36(46)41-33-16-17-43(26-33)37(47)30-10-8-28(9-11-30)27-6-4-3-5-7-27/h3-15,24-25,33,45H,16-23,26H2,1-2H3,(H2,39,40)(H,41,46)
• InChIKey: FJFZJTWJNIDTPW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 115.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide (CID 153439154) is 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide is CC(C)(c1ccc(-c2cnc(N)c(C(=O)NC3CCN(C(=O)c4ccc(-c5ccccc5)cc4)C3)c2)cc1)N1CCN(CCO)CC1.

What is the InChIKey of 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide?

The InChIKey is FJFZJTWJNIDTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O3/c1-38(2,44-20-18-42(19-21-44)22-23-45)32-14-12-29(13-15-32)31-24-34(35(39)40-25-31)36(46)41-33-16-17-43(26-33)37(47)30-10-8-28(9-11-30)27-6-4-3-5-7-27/h3-15,24-25,33,45H,16-23,26H2,1-2H3,(H2,39,40)(H,41,46).

What are the key properties of 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide?

2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 632.81 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-yl]phenyl]-N-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 153439154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).