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

C36H38ClFN6O — CID 25177045

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine (PubChem CID 25177045) has the molecular formula C36H38ClFN6O and a molecular weight of 625.19 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine
• PubChem CID: 25177045
• Molecular Formula: C36H38ClFN6O
• Molecular Weight: 625.19 g/mol
• Exact Mass: 624.28
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(-n5ccc(CN6CCC(N7CCCCC7)CC6)c5)cc34)cc2Cl)c1
• InChI: InChI=1S/C36H38ClFN6O/c37-33-20-29(7-10-35(33)45-24-26-5-4-6-28(38)19-26)41-36-32-21-31(8-9-34(32)39-25-40-36)44-18-11-27(23-44)22-42-16-12-30(13-17-42)43-14-2-1-3-15-43/h4-11,18-21,23,25,30H,1-3,12-17,22,24H2,(H,39,40,41)
• InChIKey: MGXMRHBMYBQXCA-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.19
LogP ≤ 5	7.99
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-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine (CID 25177045) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-n5ccc(CN6CCC(N7CCCCC7)CC6)c5)cc34)cc2Cl)c1.

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

The InChIKey is MGXMRHBMYBQXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN6O/c37-33-20-29(7-10-35(33)45-24-26-5-4-6-28(38)19-26)41-36-32-21-31(8-9-34(32)39-25-40-36)44-18-11-27(23-44)22-42-16-12-30(13-17-42)43-14-2-1-3-15-43/h4-11,18-21,23,25,30H,1-3,12-17,22,24H2,(H,39,40,41).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine has a molecular weight of 625.19 g/mol, XLogP of 7.99, 9 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-[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]pyrrol-1-yl]quinazolin-4-amine is sourced from PubChem (CID 25177045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).