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

C30H27ClFN5O — CID 143748679

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine (PubChem CID 143748679) has the molecular formula C30H27ClFN5O and a molecular weight of 528.03 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine
• PubChem CID: 143748679
• Molecular Formula: C30H27ClFN5O
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccn(CC6CCNC6)c5)cc34)cc2Cl)c1
• InChI: InChI=1S/C30H27ClFN5O/c31-27-14-25(5-7-29(27)38-18-20-2-1-3-24(32)12-20)36-30-26-13-22(4-6-28(26)34-19-35-30)23-9-11-37(17-23)16-21-8-10-33-15-21/h1-7,9,11-14,17,19,21,33H,8,10,15-16,18H2,(H,34,35,36)
• InChIKey: UOKGQUYDVLZVEG-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 64.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine (CID 143748679) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccn(CC6CCNC6)c5)cc34)cc2Cl)c1.

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

The InChIKey is UOKGQUYDVLZVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O/c31-27-14-25(5-7-29(27)38-18-20-2-1-3-24(32)12-20)36-30-26-13-22(4-6-28(26)34-19-35-30)23-9-11-37(17-23)16-21-8-10-33-15-21/h1-7,9,11-14,17,19,21,33H,8,10,15-16,18H2,(H,34,35,36).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine has a molecular weight of 528.03 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine is sourced from PubChem (CID 143748679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).