1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C23H21F5N6O — CID 146624939

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C(C)(F)F)cc23)CC1
InChIInChI=1S/C23H21F5N6O/c1-3-19(35)33-6-8-34(9-7-33)21-14-10-16(22(2,24)25)13(11-17(14)30-12-31-21)20-15(23(26,27)28)4-5-18(29)32-20/h3-5,10-12H,1,6-9H2,2H3,(H2,29,32)
InChIKeySCQFLOXUUWRHTI-UHFFFAOYSA-N
MW492.45 g/mol
LogP4.24
Rot. Bonds4

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

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624939) has the molecular formula C23H21F5N6O and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624939
Molecular FormulaC23H21F5N6O
Molecular Weight492.45 g/mol
Exact Mass492.17
IUPAC Name1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C(C)(F)F)cc23)CC1
InChIInChI=1S/C23H21F5N6O/c1-3-19(35)33-6-8-34(9-7-33)21-14-10-16(22(2,24)25)13(11-17(14)30-12-31-21)20-15(23(26,27)28)4-5-18(29)32-20/h3-5,10-12H,1,6-9H2,2H3,(H2,29,32)
InChIKeySCQFLOXUUWRHTI-UHFFFAOYSA-N
XLogP4.24
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 54.24
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-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624939) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-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-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C(C)(F)F)cc23)CC1.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SCQFLOXUUWRHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O/c1-3-19(35)33-6-8-34(9-7-33)21-14-10-16(22(2,24)25)13(11-17(14)30-12-31-21)20-15(23(26,27)28)4-5-18(29)32-20/h3-5,10-12H,1,6-9H2,2H3,(H2,29,32).
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 492.45 g/mol, XLogP of 4.24, 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-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).