N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine

C32H28ClFN4O — CID 71663677

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(N6CCCCC6)cc5)cc34)cc2Cl)c1
InChIInChI=1S/C32H28ClFN4O/c33-29-19-26(10-14-31(29)39-20-22-5-4-6-25(34)17-22)37-32-28-18-24(9-13-30(28)35-21-36-32)23-7-11-27(12-8-23)38-15-2-1-3-16-38/h4-14,17-19,21H,1-3,15-16,20H2,(H,35,36,37)
InChIKeyDHDMEFMKVIKEJH-UHFFFAOYSA-N
MW539.05 g/mol
LogP8.40
Rot. Bonds7

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine (PubChem CID 71663677) has the molecular formula C32H28ClFN4O and a molecular weight of 539.05 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine
PubChem CID71663677
Molecular FormulaC32H28ClFN4O
Molecular Weight539.05 g/mol
Exact Mass538.19
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(N6CCCCC6)cc5)cc34)cc2Cl)c1
InChIInChI=1S/C32H28ClFN4O/c33-29-19-26(10-14-31(29)39-20-22-5-4-6-25(34)17-22)37-32-28-18-24(9-13-30(28)35-21-36-32)23-7-11-27(12-8-23)38-15-2-1-3-16-38/h4-14,17-19,21H,1-3,15-16,20H2,(H,35,36,37)
InChIKeyDHDMEFMKVIKEJH-UHFFFAOYSA-N
XLogP8.40
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine (CID 71663677) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(N6CCCCC6)cc5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine?
The InChIKey is DHDMEFMKVIKEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN4O/c33-29-19-26(10-14-31(29)39-20-22-5-4-6-25(34)17-22)37-32-28-18-24(9-13-30(28)35-21-36-32)23-7-11-27(12-8-23)38-15-2-1-3-16-38/h4-14,17-19,21H,1-3,15-16,20H2,(H,35,36,37).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylphenyl)quinazolin-4-amine has a molecular weight of 539.05 g/mol, XLogP of 8.40, 7 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-(4-piperidin-1-ylphenyl)quinazolin-4-amine is sourced from PubChem (CID 71663677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).