1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C23H22ClF3N6O — CID 146624951

IUPAC1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(C)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C23H22ClF3N6O/c1-4-19(34)32-5-7-33(8-6-32)22-15-10-16(24)14(11-17(15)29-13(3)30-22)21-20(23(25,26)27)12(2)9-18(28)31-21/h4,9-11H,1,5-8H2,2-3H3,(H2,28,31)
InChIKeyWXTDRBWHKWRJSQ-UHFFFAOYSA-N
MW490.92 g/mol
LogP4.40
Rot. Bonds3

About 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624951) has the molecular formula C23H22ClF3N6O and a molecular weight of 490.92 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624951
Molecular FormulaC23H22ClF3N6O
Molecular Weight490.92 g/mol
Exact Mass490.15
IUPAC Name1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(C)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C23H22ClF3N6O/c1-4-19(34)32-5-7-33(8-6-32)22-15-10-16(24)14(11-17(15)29-13(3)30-22)21-20(23(25,26)27)12(2)9-18(28)31-21/h4,9-11H,1,5-8H2,2-3H3,(H2,28,31)
InChIKeyWXTDRBWHKWRJSQ-UHFFFAOYSA-N
XLogP4.40
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624951) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C)nc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WXTDRBWHKWRJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O/c1-4-19(34)32-5-7-33(8-6-32)22-15-10-16(24)14(11-17(15)29-13(3)30-22)21-20(23(25,26)27)12(2)9-18(28)31-21/h4,9-11H,1,5-8H2,2-3H3,(H2,28,31).
What are the key properties of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 490.92 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).