1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

C47H45F10N11O3 — CID 162166405

IUPAC1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C(C)(F)F)cc23)CC1.C=CC(=O)O.CC(F)(F)c1cc2c(N3CCCCC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F
InChIInChI=1S/C23H21F5N6O.C21H20F5N5.C3H4O2/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;1-20(22,23)15-9-13-16(28-11-29-19(13)31-7-3-2-4-8-31)10-12(15)18-14(21(24,25)26)5-6-17(27)30-18;1-2-3(4)5/h3-5,10-12H,1,6-9H2,2H3,(H2,29,32);5-6,9-11H,2-4,7-8H2,1H3,(H2,27,30);2H,1H2,(H,4,5)
InChIKeyZNEOUFRBRWKNQT-UHFFFAOYSA-N
MW1001.93 g/mol
LogP9.89
Rot. Bonds8

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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (PubChem CID 162166405) has the molecular formula C47H45F10N11O3 and a molecular weight of 1001.93 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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.

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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
PubChem CID162166405
Molecular FormulaC47H45F10N11O3
Molecular Weight1001.93 g/mol
Exact Mass1001.35
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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C(C)(F)F)cc23)CC1.C=CC(=O)O.CC(F)(F)c1cc2c(N3CCCCC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F
InChIInChI=1S/C23H21F5N6O.C21H20F5N5.C3H4O2/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;1-20(22,23)15-9-13-16(28-11-29-19(13)31-7-3-2-4-8-31)10-12(15)18-14(21(24,25)26)5-6-17(27)30-18;1-2-3(4)5/h3-5,10-12H,1,6-9H2,2H3,(H2,29,32);5-6,9-11H,2-4,7-8H2,1H3,(H2,27,30);2H,1H2,(H,4,5)
InChIKeyZNEOUFRBRWKNQT-UHFFFAOYSA-N
XLogP9.89
TPSA193.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.93
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid with MolForge

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Related Compounds

US11236068, Example 29
CID 146624838
US11236068, Example 21
CID 146624939
US11236068, Example 28
CID 153500941
1-[4-[[7-[3-(Trifluoromethyl)pyridin-2-yl]-4-[[6-(trifluoromethyl)pyridin-3-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone
CID 22030087
1-[4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one
CID 49873360
1-[4-[7-(2-Fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118009521
1-[4-[8-Fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118009683
4-[7-(2-Fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010678
tert-Butyl 4-(6-(trifluoromethyl)-7-(2-fluorophenyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118011155
1-[4-[6-(Trifluoromethyl)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019014
1-[4-[7-(2,4-Difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019050
4-[4-[9-(6-Amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 118077900

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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid (CID 162166405) 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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid.
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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(C(C)(F)F)cc23)CC1.C=CC(=O)O.CC(F)(F)c1cc2c(N3CCCCC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.
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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
The InChIKey is ZNEOUFRBRWKNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O.C21H20F5N5.C3H4O2/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;1-20(22,23)15-9-13-16(28-11-29-19(13)31-7-3-2-4-8-31)10-12(15)18-14(21(24,25)26)5-6-17(27)30-18;1-2-3(4)5/h3-5,10-12H,1,6-9H2,2H3,(H2,29,32);5-6,9-11H,2-4,7-8H2,1H3,(H2,27,30);2H,1H2,(H,4,5).
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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid has a molecular weight of 1001.93 g/mol, XLogP of 9.89, 8 rotatable bonds, 3 hydrogen bond donors, and 12 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;6-[6-(1,1-difluoroethyl)-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid is sourced from PubChem (CID 162166405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).