4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine

C31H29ClFN5O2 — CID 150676967

IUPAC4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine
SMILESNc1cc2c(cc1-c1cccc(N3CCOCC3)c1)NC=NC2(N)c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C31H29ClFN5O2/c32-27-15-22(7-8-30(27)40-18-20-3-1-5-23(33)13-20)31(35)26-17-28(34)25(16-29(26)36-19-37-31)21-4-2-6-24(14-21)38-9-11-39-12-10-38/h1-8,13-17,19H,9-12,18,34-35H2,(H,36,37)
InChIKeyJHBYYBZTUNAYMO-UHFFFAOYSA-N
MW558.06 g/mol
LogP5.76
Rot. Bonds6

About 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine

4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine (PubChem CID 150676967) has the molecular formula C31H29ClFN5O2 and a molecular weight of 558.06 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine
PubChem CID150676967
Molecular FormulaC31H29ClFN5O2
Molecular Weight558.06 g/mol
Exact Mass557.20
IUPAC Name4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine
SMILESNc1cc2c(cc1-c1cccc(N3CCOCC3)c1)NC=NC2(N)c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C31H29ClFN5O2/c32-27-15-22(7-8-30(27)40-18-20-3-1-5-23(33)13-20)31(35)26-17-28(34)25(16-29(26)36-19-37-31)21-4-2-6-24(14-21)38-9-11-39-12-10-38/h1-8,13-17,19H,9-12,18,34-35H2,(H,36,37)
InChIKeyJHBYYBZTUNAYMO-UHFFFAOYSA-N
XLogP5.76
TPSA98.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine?
The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine (CID 150676967) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine.
What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine?
The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine is Nc1cc2c(cc1-c1cccc(N3CCOCC3)c1)NC=NC2(N)c1ccc(OCc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine?
The InChIKey is JHBYYBZTUNAYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O2/c32-27-15-22(7-8-30(27)40-18-20-3-1-5-23(33)13-20)31(35)26-17-28(34)25(16-29(26)36-19-37-31)21-4-2-6-24(14-21)38-9-11-39-12-10-38/h1-8,13-17,19H,9-12,18,34-35H2,(H,36,37).
What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine?
4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine has a molecular weight of 558.06 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(3-morpholin-4-ylphenyl)-1H-quinazoline-4,6-diamine is sourced from PubChem (CID 150676967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).