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

C29H24ClFN4O — CID 141179829

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine (PubChem CID 141179829) has the molecular formula C29H24ClFN4O and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine
• PubChem CID: 141179829
• Molecular Formula: C29H24ClFN4O
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccn(CC6CC6)c5)cc34)cc2Cl)c1
• InChI: InChI=1S/C29H24ClFN4O/c30-26-14-24(7-9-28(26)36-17-20-2-1-3-23(31)12-20)34-29-25-13-21(6-8-27(25)32-18-33-29)22-10-11-35(16-22)15-19-4-5-19/h1-3,6-14,16,18-19H,4-5,15,17H2,(H,32,33,34)
• InChIKey: SYXXAAHOEYHBHE-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine (CID 141179829) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccn(CC6CC6)c5)cc34)cc2Cl)c1.

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

The InChIKey is SYXXAAHOEYHBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O/c30-26-14-24(7-9-28(26)36-17-20-2-1-3-23(31)12-20)34-29-25-13-21(6-8-27(25)32-18-33-29)22-10-11-35(16-22)15-19-4-5-19/h1-3,6-14,16,18-19H,4-5,15,17H2,(H,32,33,34).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine has a molecular weight of 498.99 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine is sourced from PubChem (CID 141179829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).