N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine

C23H20ClFN4O2 — CID 15886029

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCc1ccncc1
InChIInChI=1S/C23H20ClFN4O2/c1-30-21-12-17-20(13-22(21)31-10-2-3-15-6-8-26-9-7-15)27-14-28-23(17)29-19-5-4-16(24)11-18(19)25/h4-9,11-14H,2-3,10H2,1H3,(H,27,28,29)
InChIKeyCAXCHMGHVXPTAD-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.58
Rot. Bonds8

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 15886029) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine
PubChem CID15886029
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCc1ccncc1
InChIInChI=1S/C23H20ClFN4O2/c1-30-21-12-17-20(13-22(21)31-10-2-3-15-6-8-26-9-7-15)27-14-28-23(17)29-19-5-4-16(24)11-18(19)25/h4-9,11-14H,2-3,10H2,1H3,(H,27,28,29)
InChIKeyCAXCHMGHVXPTAD-UHFFFAOYSA-N
XLogP5.58
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
Sapitinib
CID 11488320
Tandutinib
CID 3038522
N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-(((3aR,6aS)-2-methyloctahydrocyclopenta(c)pyrrol-5-yl)methoxy)-4-quinazolinamine
CID 10458325
Icotinib
CID 22024915
Poziotinib
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Krn-633
CID 9549295
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
CID 3035187

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine (CID 15886029) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCc1ccncc1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is CAXCHMGHVXPTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-30-21-12-17-20(13-22(21)31-10-2-3-15-6-8-26-9-7-15)27-14-28-23(17)29-19-5-4-16(24)11-18(19)25/h4-9,11-14H,2-3,10H2,1H3,(H,27,28,29).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 438.89 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 15886029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).