N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine

C38H42ClFN6O — CID 143748895

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine (PubChem CID 143748895) has the molecular formula C38H42ClFN6O and a molecular weight of 653.25 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine
• PubChem CID: 143748895
• Molecular Formula: C38H42ClFN6O
• Molecular Weight: 653.25 g/mol
• Exact Mass: 652.31
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccn(CCCN6CCC(N7CCCCC7)CC6)c5)cc34)cc2Cl)c1
• InChI: InChI=1S/C38H42ClFN6O/c39-35-24-32(9-11-37(35)47-26-28-6-4-7-31(40)22-28)43-38-34-23-29(8-10-36(34)41-27-42-38)30-12-19-45(25-30)16-5-15-44-20-13-33(14-21-44)46-17-2-1-3-18-46/h4,6-12,19,22-25,27,33H,1-3,5,13-18,20-21,26H2,(H,41,42,43)
• InChIKey: GRHAMEDQKJAKMR-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.25
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine (CID 143748895) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccn(CCCN6CCC(N7CCCCC7)CC6)c5)cc34)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine?

The InChIKey is GRHAMEDQKJAKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClFN6O/c39-35-24-32(9-11-37(35)47-26-28-6-4-7-31(40)22-28)43-38-34-23-29(8-10-36(34)41-27-42-38)30-12-19-45(25-30)16-5-15-44-20-13-33(14-21-44)46-17-2-1-3-18-46/h4,6-12,19,22-25,27,33H,1-3,5,13-18,20-21,26H2,(H,41,42,43).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine has a molecular weight of 653.25 g/mol, XLogP of 8.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrrol-3-yl]quinazolin-4-amine is sourced from PubChem (CID 143748895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).