N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine

C23H22ClFN6O — CID 146268495

IUPACN-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1
InChIInChI=1S/C23H22ClFN6O/c1-31-12-14(11-29-31)17-9-21-18(10-22(17)32-16-4-6-26-7-5-16)23(28-13-27-21)30-15-2-3-20(25)19(24)8-15/h2-3,8-13,16,26H,4-7H2,1H3,(H,27,28,30)
InChIKeyCNNGVPUTLIWZEF-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.70
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine (PubChem CID 146268495) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine
PubChem CID146268495
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1
InChIInChI=1S/C23H22ClFN6O/c1-31-12-14(11-29-31)17-9-21-18(10-22(17)32-16-4-6-26-7-5-16)23(28-13-27-21)30-15-2-3-20(25)19(24)8-15/h2-3,8-13,16,26H,4-7H2,1H3,(H,27,28,30)
InChIKeyCNNGVPUTLIWZEF-UHFFFAOYSA-N
XLogP4.70
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine (CID 146268495) is N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine is Cn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine?
The InChIKey is CNNGVPUTLIWZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-31-12-14(11-29-31)17-9-21-18(10-22(17)32-16-4-6-26-7-5-16)23(28-13-27-21)30-15-2-3-20(25)19(24)8-15/h2-3,8-13,16,26H,4-7H2,1H3,(H,27,28,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine has a molecular weight of 452.92 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-6-piperidin-4-yloxyquinazolin-4-amine is sourced from PubChem (CID 146268495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).