N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine

C32H28ClFN4O2 — CID 71663505

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCOCC6)cc5)cc34)cc2Cl)c1
InChIInChI=1S/C32H28ClFN4O2/c33-29-18-27(9-11-31(29)40-20-23-2-1-3-26(34)16-23)37-32-28-17-25(8-10-30(28)35-21-36-32)24-6-4-22(5-7-24)19-38-12-14-39-15-13-38/h1-11,16-18,21H,12-15,19-20H2,(H,35,36,37)
InChIKeyHIOSUYAPWDJMPN-UHFFFAOYSA-N
MW555.05 g/mol
LogP7.24
Rot. Bonds8

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine (PubChem CID 71663505) has the molecular formula C32H28ClFN4O2 and a molecular weight of 555.05 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine
PubChem CID71663505
Molecular FormulaC32H28ClFN4O2
Molecular Weight555.05 g/mol
Exact Mass554.19
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCOCC6)cc5)cc34)cc2Cl)c1
InChIInChI=1S/C32H28ClFN4O2/c33-29-18-27(9-11-31(29)40-20-23-2-1-3-26(34)16-23)37-32-28-17-25(8-10-30(28)35-21-36-32)24-6-4-22(5-7-24)19-38-12-14-39-15-13-38/h1-11,16-18,21H,12-15,19-20H2,(H,35,36,37)
InChIKeyHIOSUYAPWDJMPN-UHFFFAOYSA-N
XLogP7.24
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine (CID 71663505) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCOCC6)cc5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine?
The InChIKey is HIOSUYAPWDJMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN4O2/c33-29-18-27(9-11-31(29)40-20-23-2-1-3-26(34)16-23)37-32-28-17-25(8-10-30(28)35-21-36-32)24-6-4-22(5-7-24)19-38-12-14-39-15-13-38/h1-11,16-18,21H,12-15,19-20H2,(H,35,36,37).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine has a molecular weight of 555.05 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 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-[4-(morpholin-4-ylmethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 71663505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).