6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane

C22H20ClFN4O — CID 144943608

IUPAC6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane
SMILESCC.COc1cc(-c2ncccc2-c2ccc3ncnc(N)c3c2)c(Cl)cc1F
InChIInChI=1S/C20H14ClFN4O.C2H6/c1-27-18-8-13(15(21)9-16(18)22)19-12(3-2-6-24-19)11-4-5-17-14(7-11)20(23)26-10-25-17;1-2/h2-10H,1H3,(H2,23,25,26);1-2H3
InChIKeyURQOUYQMJMMSBW-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.77
Rot. Bonds3

About 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane

6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane (PubChem CID 144943608) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane.

Molecular Properties

Compound Name6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane
PubChem CID144943608
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane
SMILESCC.COc1cc(-c2ncccc2-c2ccc3ncnc(N)c3c2)c(Cl)cc1F
InChIInChI=1S/C20H14ClFN4O.C2H6/c1-27-18-8-13(15(21)9-16(18)22)19-12(3-2-6-24-19)11-4-5-17-14(7-11)20(23)26-10-25-17;1-2/h2-10H,1H3,(H2,23,25,26);1-2H3
InChIKeyURQOUYQMJMMSBW-UHFFFAOYSA-N
XLogP5.77
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane?
The IUPAC name of 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane (CID 144943608) is 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane.
What is the SMILES notation for 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane?
The canonical SMILES for 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane is CC.COc1cc(-c2ncccc2-c2ccc3ncnc(N)c3c2)c(Cl)cc1F.
What is the InChIKey of 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane?
The InChIKey is URQOUYQMJMMSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O.C2H6/c1-27-18-8-13(15(21)9-16(18)22)19-12(3-2-6-24-19)11-4-5-17-14(7-11)20(23)26-10-25-17;1-2/h2-10H,1H3,(H2,23,25,26);1-2H3.
What are the key properties of 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane?
6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane has a molecular weight of 410.88 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane is sourced from PubChem (CID 144943608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).