4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile

C25H21ClF3N7O — CID 146624864

IUPAC4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile
SMILESCc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)C5=CCC5)C(C#N)C4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C25H21ClF3N7O/c1-13-7-20(31)34-22(21(13)25(27,28)29)16-9-19-17(8-18(16)26)23(33-12-32-19)35-5-6-36(15(10-30)11-35)24(37)14-3-2-4-14/h3,7-9,12,15H,2,4-6,11H2,1H3,(H2,31,34)
InChIKeyCFKKTKBTVYGZFE-UHFFFAOYSA-N
MW527.94 g/mol
LogP4.52
Rot. Bonds3

About 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile

4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile (PubChem CID 146624864) has the molecular formula C25H21ClF3N7O and a molecular weight of 527.94 g/mol. Its IUPAC name is 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile
PubChem CID146624864
Molecular FormulaC25H21ClF3N7O
Molecular Weight527.94 g/mol
Exact Mass527.14
IUPAC Name4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile
SMILESCc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)C5=CCC5)C(C#N)C4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C25H21ClF3N7O/c1-13-7-20(31)34-22(21(13)25(27,28)29)16-9-19-17(8-18(16)26)23(33-12-32-19)35-5-6-36(15(10-30)11-35)24(37)14-3-2-4-14/h3,7-9,12,15H,2,4-6,11H2,1H3,(H2,31,34)
InChIKeyCFKKTKBTVYGZFE-UHFFFAOYSA-N
XLogP4.52
TPSA112.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.94
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile?
The IUPAC name of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile (CID 146624864) is 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile.
What is the SMILES notation for 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile?
The canonical SMILES for 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile is Cc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)C5=CCC5)C(C#N)C4)c3cc2Cl)c1C(F)(F)F.
What is the InChIKey of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile?
The InChIKey is CFKKTKBTVYGZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N7O/c1-13-7-20(31)34-22(21(13)25(27,28)29)16-9-19-17(8-18(16)26)23(33-12-32-19)35-5-6-36(15(10-30)11-35)24(37)14-3-2-4-14/h3,7-9,12,15H,2,4-6,11H2,1H3,(H2,31,34).
What are the key properties of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile?
4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile has a molecular weight of 527.94 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-(cyclobutene-1-carbonyl)piperazine-2-carbonitrile is sourced from PubChem (CID 146624864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).