N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C26H25ClFN5O2 — CID 68885972

IUPACN-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4cc(Cl)c(OCc5ccccn5)cc4F)c23)CC1
InChIInChI=1S/C26H25ClFN5O2/c1-33-11-8-18(9-12-33)35-23-7-4-6-21-25(23)26(31-16-30-21)32-22-13-19(27)24(14-20(22)28)34-15-17-5-2-3-10-29-17/h2-7,10,13-14,16,18H,8-9,11-12,15H2,1H3,(H,30,31,32)
InChIKeyWKYJLNARXOMUKK-UHFFFAOYSA-N
MW493.97 g/mol
LogP5.61
Rot. Bonds7

About N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68885972) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID68885972
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC NameN-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4cc(Cl)c(OCc5ccccn5)cc4F)c23)CC1
InChIInChI=1S/C26H25ClFN5O2/c1-33-11-8-18(9-12-33)35-23-7-4-6-21-25(23)26(31-16-30-21)32-22-13-19(27)24(14-20(22)28)34-15-17-5-2-3-10-29-17/h2-7,10,13-14,16,18H,8-9,11-12,15H2,1H3,(H,30,31,32)
InChIKeyWKYJLNARXOMUKK-UHFFFAOYSA-N
XLogP5.61
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine with MolForge

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Related Compounds

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CID 5329020
(2R)-2-[(4-{[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}quinazolin-5-yl)oxy]-N,N-dimethylpropanamide
CID 11569158
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
CID 4913175
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(morpholin-4-yl)ethoxy]quinazolin-4-amine
CID 5329019
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[4-(morpholin-4-yl)butoxy]quinazolin-4-amine
CID 5329021
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-{2-[2-(morpholin-4-yl)ethoxy]ethoxy}quinazolin-4-amine
CID 5329022
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-amine
CID 5329024
Anilinoquinazoline deriv. 28
CID 5329026

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68885972) is N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4cc(Cl)c(OCc5ccccn5)cc4F)c23)CC1.
What is the InChIKey of N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is WKYJLNARXOMUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-33-11-8-18(9-12-33)35-23-7-4-6-21-25(23)26(31-16-30-21)32-22-13-19(27)24(14-20(22)28)34-15-17-5-2-3-10-29-17/h2-7,10,13-14,16,18H,8-9,11-12,15H2,1H3,(H,30,31,32).
What are the key properties of N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 493.97 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68885972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).