N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine

C25H26ClFN6O2 — CID 146271031

IUPACN-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine
SMILESCOCCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1
InChIInChI=1S/C25H26ClFN6O2/c1-34-9-8-33-14-16(13-31-33)19-11-23-20(12-24(19)35-18-4-6-28-7-5-18)25(30-15-29-23)32-17-2-3-22(27)21(26)10-17/h2-3,10-15,18,28H,4-9H2,1H3,(H,29,30,32)
InChIKeyWLFIJYZAKZPYQG-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.81
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine (PubChem CID 146271031) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine
PubChem CID146271031
Molecular FormulaC25H26ClFN6O2
Molecular Weight496.97 g/mol
Exact Mass496.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine
SMILESCOCCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1
InChIInChI=1S/C25H26ClFN6O2/c1-34-9-8-33-14-16(13-31-33)19-11-23-20(12-24(19)35-18-4-6-28-7-5-18)25(30-15-29-23)32-17-2-3-22(27)21(26)10-17/h2-3,10-15,18,28H,4-9H2,1H3,(H,29,30,32)
InChIKeyWLFIJYZAKZPYQG-UHFFFAOYSA-N
XLogP4.81
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine (CID 146271031) is N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine is COCCn1cc(-c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2OC2CCNCC2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine?
The InChIKey is WLFIJYZAKZPYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-34-9-8-33-14-16(13-31-33)19-11-23-20(12-24(19)35-18-4-6-28-7-5-18)25(30-15-29-23)32-17-2-3-22(27)21(26)10-17/h2-3,10-15,18,28H,4-9H2,1H3,(H,29,30,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine has a molecular weight of 496.97 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-6-piperidin-4-yloxyquinazolin-4-amine is sourced from PubChem (CID 146271031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).