4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine

C25H21ClFN5O — CID 141281338

About 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine

4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine (PubChem CID 141281338) has the molecular formula C25H21ClFN5O and a molecular weight of 461.93 g/mol. Its IUPAC name is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine
• PubChem CID: 141281338
• Molecular Formula: C25H21ClFN5O
• Molecular Weight: 461.93 g/mol
• Exact Mass: 461.14
• IUPAC Name: 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC5=CCCN5)cc34)cc2Cl)c1
• InChI: InChI=1S/C25H21ClFN5O/c26-21-13-19(7-9-23(21)33-14-16-3-1-4-17(27)11-16)32-25-20-12-18(31-24-5-2-10-28-24)6-8-22(20)29-15-30-25/h1,3-9,11-13,15,28,31H,2,10,14H2,(H,29,30,32)
• InChIKey: CDHZGPMVQZMVSH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 71.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.93
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine?

The IUPAC name of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine (CID 141281338) is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine.

What is the SMILES notation for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine?

The canonical SMILES for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC5=CCCN5)cc34)cc2Cl)c1.

What is the InChIKey of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine?

The InChIKey is CDHZGPMVQZMVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O/c26-21-13-19(7-9-23(21)33-14-16-3-1-4-17(27)11-16)32-25-20-12-18(31-24-5-2-10-28-24)6-8-22(20)29-15-30-25/h1,3-9,11-13,15,28,31H,2,10,14H2,(H,29,30,32).

What are the key properties of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine?

4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine has a molecular weight of 461.93 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 141281338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).