N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide

C33H37FN6O2 — CID 56953680

About N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide (PubChem CID 56953680) has the molecular formula C33H37FN6O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide
• PubChem CID: 56953680
• Molecular Formula: C33H37FN6O2
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.30
• IUPAC Name: N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide
• SMILES: CCCNc1nc(NCc2ccc(C(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)cc2)c2cc(C)ccc2n1
• InChI: InChI=1S/C33H37FN6O2/c1-3-16-35-33-38-29-13-4-22(2)19-28(29)30(39-33)36-20-23-5-9-26(10-6-23)32(42)40-17-14-25(15-18-40)31(41)37-21-24-7-11-27(34)12-8-24/h4-13,19,25H,3,14-18,20-21H2,1-2H3,(H,37,41)(H2,35,36,38,39)
• InChIKey: GJFXIAQFCPLDHR-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide (CID 56953680) is N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide is CCCNc1nc(NCc2ccc(C(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)cc2)c2cc(C)ccc2n1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide?

The InChIKey is GJFXIAQFCPLDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-3-16-35-33-38-29-13-4-22(2)19-28(29)30(39-33)36-20-23-5-9-26(10-6-23)32(42)40-17-14-25(15-18-40)31(41)37-21-24-7-11-27(34)12-8-24/h4-13,19,25H,3,14-18,20-21H2,1-2H3,(H,37,41)(H2,35,36,38,39).

What are the key properties of N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide?

N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-1-[4-[[[6-methyl-2-(propylamino)quinazolin-4-yl]amino]methyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 56953680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).