4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride

C28H27ClF4N6O3 — CID 169093083

IUPAC4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESC[C@@H](Nc1ncnc2c(OCC3(C(=O)O)CCNCC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1.Cl
InChIInChI=1S/C28H26F4N6O3.ClH/c1-16(19-12-34-25(35-13-19)28(30,31)32)38-24-21-10-18(17-2-4-20(29)5-3-17)11-22(23(21)36-15-37-24)41-14-27(26(39)40)6-8-33-9-7-27;/h2-5,10-13,15-16,33H,6-9,14H2,1H3,(H,39,40)(H,36,37,38);1H/t16-;/m1./s1
InChIKeyYNPMBUPVPRUSLW-PKLMIRHRSA-N
MW607.01 g/mol
LogP5.67
Rot. Bonds8

About 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride

4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 169093083) has the molecular formula C28H27ClF4N6O3 and a molecular weight of 607.01 g/mol. Its IUPAC name is 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID169093083
Molecular FormulaC28H27ClF4N6O3
Molecular Weight607.01 g/mol
Exact Mass606.18
IUPAC Name4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESC[C@@H](Nc1ncnc2c(OCC3(C(=O)O)CCNCC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1.Cl
InChIInChI=1S/C28H26F4N6O3.ClH/c1-16(19-12-34-25(35-13-19)28(30,31)32)38-24-21-10-18(17-2-4-20(29)5-3-17)11-22(23(21)36-15-37-24)41-14-27(26(39)40)6-8-33-9-7-27;/h2-5,10-13,15-16,33H,6-9,14H2,1H3,(H,39,40)(H,36,37,38);1H/t16-;/m1./s1
InChIKeyYNPMBUPVPRUSLW-PKLMIRHRSA-N
XLogP5.67
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.01
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride with MolForge

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Related Compounds

4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid
CID 174203920
methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate
CID 175465266
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
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
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
6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine
CID 155340618
6-(4-fluorophenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 162767932
8-methoxy-6-(5-methylpyrimidin-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
CID 175224339

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 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) is 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride is C[C@@H](Nc1ncnc2c(OCC3(C(=O)O)CCNCC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1.Cl.
What is the InChIKey of 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is YNPMBUPVPRUSLW-PKLMIRHRSA-N. The full InChI is InChI=1S/C28H26F4N6O3.ClH/c1-16(19-12-34-25(35-13-19)28(30,31)32)38-24-21-10-18(17-2-4-20(29)5-3-17)11-22(23(21)36-15-37-24)41-14-27(26(39)40)6-8-33-9-7-27;/h2-5,10-13,15-16,33H,6-9,14H2,1H3,(H,39,40)(H,36,37,38);1H/t16-;/m1./s1.
What are the key properties of 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride?
4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 607.01 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 169093083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).