N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C21H22ClFN4O2 — CID 10180188

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C21H22ClFN4O2/c1-27-7-5-14(6-8-27)29-19-11-15(28-2)10-18-20(19)21(25-12-24-18)26-13-3-4-17(23)16(22)9-13/h3-4,9-12,14H,5-8H2,1-2H3,(H,24,25,26)
InChIKeyJJGWQXMAOXKYNE-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.65
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 10180188) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID10180188
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIInChI=1S/C21H22ClFN4O2/c1-27-7-5-14(6-8-27)29-19-11-15(28-2)10-18-20(19)21(25-12-24-18)26-13-3-4-17(23)16(22)9-13/h3-4,9-12,14H,5-8H2,1-2H3,(H,24,25,26)
InChIKeyJJGWQXMAOXKYNE-UHFFFAOYSA-N
XLogP4.65
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.65
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-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 10180188) is N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is JJGWQXMAOXKYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-27-7-5-14(6-8-27)29-19-11-15(28-2)10-18-20(19)21(25-12-24-18)26-13-3-4-17(23)16(22)9-13/h3-4,9-12,14H,5-8H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 416.88 g/mol, XLogP of 4.65, 5 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-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 10180188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).