1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H22ClF3N6O — CID 146625248

IUPAC1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C5CC5)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C24H22ClF3N6O/c1-2-20(35)33-5-7-34(8-6-33)23-16-9-17(25)15(10-18(16)30-12-31-23)22-21(24(26,27)28)14(13-3-4-13)11-19(29)32-22/h2,9-13H,1,3-8H2,(H2,29,32)
InChIKeyIQBNGMQOMWMRQA-UHFFFAOYSA-N
MW502.93 g/mol
LogP4.66
Rot. Bonds4

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

1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146625248) has the molecular formula C24H22ClF3N6O and a molecular weight of 502.93 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146625248
Molecular FormulaC24H22ClF3N6O
Molecular Weight502.93 g/mol
Exact Mass502.15
IUPAC Name1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C5CC5)c4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C24H22ClF3N6O/c1-2-20(35)33-5-7-34(8-6-33)23-16-9-17(25)15(10-18(16)30-12-31-23)22-21(24(26,27)28)14(13-3-4-13)11-19(29)32-22/h2,9-13H,1,3-8H2,(H2,29,32)
InChIKeyIQBNGMQOMWMRQA-UHFFFAOYSA-N
XLogP4.66
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 54.66
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-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146625248) is 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)cc(C5CC5)c4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IQBNGMQOMWMRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O/c1-2-20(35)33-5-7-34(8-6-33)23-16-9-17(25)15(10-18(16)30-12-31-23)22-21(24(26,27)28)14(13-3-4-13)11-19(29)32-22/h2,9-13H,1,3-8H2,(H2,29,32).
What are the key properties of 1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 502.93 g/mol, XLogP of 4.66, 4 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-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).