N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine

C32H28ClFN4O3 — CID 76900577

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine (PubChem CID 76900577) has the molecular formula C32H28ClFN4O3 and a molecular weight of 571.05 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine
• PubChem CID: 76900577
• Molecular Formula: C32H28ClFN4O3
• Molecular Weight: 571.05 g/mol
• Exact Mass: 570.18
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCCC67COC7)o5)cc34)cc2Cl)c1
• InChI: InChI=1S/C32H28ClFN4O3/c33-27-15-24(6-9-30(27)40-17-21-3-1-4-23(34)13-21)37-31-26-14-22(5-8-28(26)35-20-36-31)29-10-7-25(41-29)16-38-12-2-11-32(38)18-39-19-32/h1,3-10,13-15,20H,2,11-12,16-19H2,(H,35,36,37)
• InChIKey: PFLQZXCOOYNCFO-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 72.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	7.37
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-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine (CID 76900577) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCCC67COC7)o5)cc34)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine?

The InChIKey is PFLQZXCOOYNCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN4O3/c33-27-15-24(6-9-30(27)40-17-21-3-1-4-23(34)13-21)37-31-26-14-22(5-8-28(26)35-20-36-31)29-10-7-25(41-29)16-38-12-2-11-32(38)18-39-19-32/h1,3-10,13-15,20H,2,11-12,16-19H2,(H,35,36,37).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine has a molecular weight of 571.05 g/mol, XLogP of 7.37, 8 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-[5-(2-oxa-5-azaspiro[3.4]octan-5-ylmethyl)furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 76900577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).