N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C22H24ClFN4O2 — CID 19077516

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCC1
InChIInChI=1S/C22H24ClFN4O2/c1-29-20-13-19-16(12-21(20)30-10-4-9-28-7-2-3-8-28)22(26-14-25-19)27-15-5-6-18(24)17(23)11-15/h5-6,11-14H,2-4,7-10H2,1H3,(H,25,26,27)
InChIKeyXGPAXWVNLWKLEF-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.04
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 19077516) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID19077516
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCC1
InChIInChI=1S/C22H24ClFN4O2/c1-29-20-13-19-16(12-21(20)30-10-4-9-28-7-2-3-8-28)22(26-14-25-19)27-15-5-6-18(24)17(23)11-15/h5-6,11-14H,2-4,7-10H2,1H3,(H,25,26,27)
InChIKeyXGPAXWVNLWKLEF-UHFFFAOYSA-N
XLogP5.04
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.04
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

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 19077516) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is XGPAXWVNLWKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c1-29-20-13-19-16(12-21(20)30-10-4-9-28-7-2-3-8-28)22(26-14-25-19)27-15-5-6-18(24)17(23)11-15/h5-6,11-14H,2-4,7-10H2,1H3,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 430.91 g/mol, XLogP of 5.04, 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-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 19077516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).