tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine

C55H60F2N14O2 — CID 159931903

IUPACtert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIInChI=1S/C30H34FN7O2.C25H26FN7/c1-19-16-20(2)18-23(17-19)33-28-32-13-10-25(34-28)27-26(21-6-8-22(31)9-7-21)35-36-38(27)24-11-14-37(15-12-24)29(39)40-30(3,4)5;1-16-13-17(2)15-20(14-16)29-25-28-12-9-22(30-25)24-23(18-3-5-19(26)6-4-18)31-32-33(24)21-7-10-27-11-8-21/h6-10,13,16-18,24H,11-12,14-15H2,1-5H3,(H,32,33,34);3-6,9,12-15,21,27H,7-8,10-11H2,1-2H3,(H,28,29,30)
InChIKeyNZTCRZKBNUWMQD-UHFFFAOYSA-N
MW987.18 g/mol
LogP11.30
Rot. Bonds10

About tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine

tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine (PubChem CID 159931903) has the molecular formula C55H60F2N14O2 and a molecular weight of 987.18 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine
PubChem CID159931903
Molecular FormulaC55H60F2N14O2
Molecular Weight987.18 g/mol
Exact Mass986.50
IUPAC Nametert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIInChI=1S/C30H34FN7O2.C25H26FN7/c1-19-16-20(2)18-23(17-19)33-28-32-13-10-25(34-28)27-26(21-6-8-22(31)9-7-21)35-36-38(27)24-11-14-37(15-12-24)29(39)40-30(3,4)5;1-16-13-17(2)15-20(14-16)29-25-28-12-9-22(30-25)24-23(18-3-5-19(26)6-4-18)31-32-33(24)21-7-10-27-11-8-21/h6-10,13,16-18,24H,11-12,14-15H2,1-5H3,(H,32,33,34);3-6,9,12-15,21,27H,7-8,10-11H2,1-2H3,(H,28,29,30)
InChIKeyNZTCRZKBNUWMQD-UHFFFAOYSA-N
XLogP11.30
TPSA178.61 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.18
LogP ≤ 511.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine with MolForge

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Related Compounds

Tert-butyl 3-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68162767
tert-butyl (3S,4S)-3-fluoro-4-[4-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]triazol-1-yl]piperidine-1-carboxylate
CID 134846604
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
2-(4-Fluorophenyl)-1-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)-5-(4-tert.butoxycarbonyl-1-piperazinyl)imidazo[4,5-b]pyridine
CID 21354519
tert-butyl 4-[5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 46946614
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 59084623
tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59106038
tert-butyl 4-[5-[2-(1-phenylethylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 66776070
Tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67029340
4-({4-[1-(3-fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl}-amino)-piperidin-1-carboxylic acid tert-butyl ester
CID 67412000
4-({4-[1-(3-fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl}-methylamino)-piperidin-1-carboxylic acid tert-butyl ester
CID 67413490
6-[2-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)-1-piperidin-4-ylimidazol-2-yl]-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-1H-pyrimidin-2-one
CID 67653168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine?
The IUPAC name of tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine (CID 159931903) is tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine is Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1.Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1.
What is the InChIKey of tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine?
The InChIKey is NZTCRZKBNUWMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2.C25H26FN7/c1-19-16-20(2)18-23(17-19)33-28-32-13-10-25(34-28)27-26(21-6-8-22(31)9-7-21)35-36-38(27)24-11-14-37(15-12-24)29(39)40-30(3,4)5;1-16-13-17(2)15-20(14-16)29-25-28-12-9-22(30-25)24-23(18-3-5-19(26)6-4-18)31-32-33(24)21-7-10-27-11-8-21/h6-10,13,16-18,24H,11-12,14-15H2,1-5H3,(H,32,33,34);3-6,9,12-15,21,27H,7-8,10-11H2,1-2H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine?
tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine has a molecular weight of 987.18 g/mol, XLogP of 11.30, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yltriazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 159931903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).