N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C21H22ClFN4O2 — CID 5329030

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC1CCN(C)CC1
InChIInChI=1S/C21H22ClFN4O2/c1-27-7-5-14(6-8-27)29-20-11-18-15(10-19(20)28-2)21(25-12-24-18)26-17-4-3-13(22)9-16(17)23/h3-4,9-12,14H,5-8H2,1-2H3,(H,24,25,26)
InChIKeyCGRPEMVYTZGPEU-UHFFFAOYSA-N
MW416.88 g/mol
LogP4.65
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 5329030) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID5329030
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC1CCN(C)CC1
InChIInChI=1S/C21H22ClFN4O2/c1-27-7-5-14(6-8-27)29-20-11-18-15(10-19(20)28-2)21(25-12-24-18)26-17-4-3-13(22)9-16(17)23/h3-4,9-12,14H,5-8H2,1-2H3,(H,24,25,26)
InChIKeyCGRPEMVYTZGPEU-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-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 5329030) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC1CCN(C)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is CGRPEMVYTZGPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-27-7-5-14(6-8-27)29-20-11-18-15(10-19(20)28-2)21(25-12-24-18)26-17-4-3-13(22)9-16(17)23/h3-4,9-12,14H,5-8H2,1-2H3,(H,24,25,26).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(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-(4-chloro-2-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 5329030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).