6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine

C27H23F4N7 — CID 155340618

IUPAC6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine
SMILESCc1nn(C)c(C)c1-c1cc(-c2ccc(F)cc2)cc2c(NC(C)c3cnc(C(F)(F)F)nc3)ncnc12
InChIInChI=1S/C27H23F4N7/c1-14(19-11-32-26(33-12-19)27(29,30)31)36-25-22-10-18(17-5-7-20(28)8-6-17)9-21(24(22)34-13-35-25)23-15(2)37-38(4)16(23)3/h5-14H,1-4H3,(H,34,35,36)
InChIKeyVAJQFWNODCUCCI-UHFFFAOYSA-N
MW521.52 g/mol
LogP6.44
Rot. Bonds5

About 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine

6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine (PubChem CID 155340618) has the molecular formula C27H23F4N7 and a molecular weight of 521.52 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine
PubChem CID155340618
Molecular FormulaC27H23F4N7
Molecular Weight521.52 g/mol
Exact Mass521.20
IUPAC Name6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine
SMILESCc1nn(C)c(C)c1-c1cc(-c2ccc(F)cc2)cc2c(NC(C)c3cnc(C(F)(F)F)nc3)ncnc12
InChIInChI=1S/C27H23F4N7/c1-14(19-11-32-26(33-12-19)27(29,30)31)36-25-22-10-18(17-5-7-20(28)8-6-17)9-21(24(22)34-13-35-25)23-15(2)37-38(4)16(23)3/h5-14H,1-4H3,(H,34,35,36)
InChIKeyVAJQFWNODCUCCI-UHFFFAOYSA-N
XLogP6.44
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide
CID 175224338
6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide
CID 167090391
2-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone
CID 155340195
2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone
CID 155340197
[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate
CID 175465303
6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
CID 175224330
6-(4-fluorophenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 162767932
6-(4-fluorophenyl)-4-[1-(6-methyl-3-pyridinyl)ethylamino]quinazolin-8-ol
CID 155728488
1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone
CID 167090375
4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid
CID 174203920
8-methoxy-6-(1-methyl-1,2,4-triazol-3-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
CID 155340059
4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride
CID 169093083

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine?
The IUPAC name of 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine (CID 155340618) is 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine is Cc1nn(C)c(C)c1-c1cc(-c2ccc(F)cc2)cc2c(NC(C)c3cnc(C(F)(F)F)nc3)ncnc12.
What is the InChIKey of 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine?
The InChIKey is VAJQFWNODCUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N7/c1-14(19-11-32-26(33-12-19)27(29,30)31)36-25-22-10-18(17-5-7-20(28)8-6-17)9-21(24(22)34-13-35-25)23-15(2)37-38(4)16(23)3/h5-14H,1-4H3,(H,34,35,36).
What are the key properties of 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine?
6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine has a molecular weight of 521.52 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 155340618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).