1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H17ClF4N6O — CID 146624925

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C21H17ClF4N6O/c1-2-15(33)31-5-7-32(8-6-31)20-11-9-13(22)16(17(23)18(11)28-10-29-20)19-12(21(24,25)26)3-4-14(27)30-19/h2-4,9-10H,1,5-8H2,(H2,27,30)
InChIKeyYWHXXBOXJCXSCN-UHFFFAOYSA-N
MW480.85 g/mol
LogP3.92
Rot. Bonds3

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624925) has the molecular formula C21H17ClF4N6O and a molecular weight of 480.85 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624925
Molecular FormulaC21H17ClF4N6O
Molecular Weight480.85 g/mol
Exact Mass480.11
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
InChIInChI=1S/C21H17ClF4N6O/c1-2-15(33)31-5-7-32(8-6-31)20-11-9-13(22)16(17(23)18(11)28-10-29-20)19-12(21(24,25)26)3-4-14(27)30-19/h2-4,9-10H,1,5-8H2,(H2,27,30)
InChIKeyYWHXXBOXJCXSCN-UHFFFAOYSA-N
XLogP3.92
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.85
LogP ≤ 53.92
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-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624925) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YWHXXBOXJCXSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N6O/c1-2-15(33)31-5-7-32(8-6-31)20-11-9-13(22)16(17(23)18(11)28-10-29-20)19-12(21(24,25)26)3-4-14(27)30-19/h2-4,9-10H,1,5-8H2,(H2,27,30).
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 480.85 g/mol, XLogP of 3.92, 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-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).