4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile

C24H20ClF3N6O — CID 146624876

IUPAC4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile
SMILESC=CC(=O)N1CCC(C#N)(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C24H20ClF3N6O/c1-3-19(35)34-6-4-23(11-29,5-7-34)22-15-9-16(25)14(10-17(15)31-12-32-22)21-20(24(26,27)28)13(2)8-18(30)33-21/h3,8-10,12H,1,4-7H2,2H3,(H2,30,33)
InChIKeyALVFCUNSAXWLLS-UHFFFAOYSA-N
MW500.91 g/mol
LogP4.82
Rot. Bonds3

About 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile

4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile (PubChem CID 146624876) has the molecular formula C24H20ClF3N6O and a molecular weight of 500.91 g/mol. Its IUPAC name is 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile
PubChem CID146624876
Molecular FormulaC24H20ClF3N6O
Molecular Weight500.91 g/mol
Exact Mass500.13
IUPAC Name4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile
SMILESC=CC(=O)N1CCC(C#N)(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C24H20ClF3N6O/c1-3-19(35)34-6-4-23(11-29,5-7-34)22-15-9-16(25)14(10-17(15)31-12-32-22)21-20(24(26,27)28)13(2)8-18(30)33-21/h3,8-10,12H,1,4-7H2,2H3,(H2,30,33)
InChIKeyALVFCUNSAXWLLS-UHFFFAOYSA-N
XLogP4.82
TPSA108.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 54.82
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 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile?
The IUPAC name of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile (CID 146624876) is 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile is C=CC(=O)N1CCC(C#N)(c2ncnc3cc(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile?
The InChIKey is ALVFCUNSAXWLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O/c1-3-19(35)34-6-4-23(11-29,5-7-34)22-15-9-16(25)14(10-17(15)31-12-32-22)21-20(24(26,27)28)13(2)8-18(30)33-21/h3,8-10,12H,1,4-7H2,2H3,(H2,30,33).
What are the key properties of 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile?
4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-1-prop-2-enoylpiperidine-4-carbonitrile has a molecular weight of 500.91 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-prop-2-enoylpiperidine-4-carbonitrile is sourced from PubChem (CID 146624876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).