1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C46H56F6N12O3 — CID 144740217

IUPAC1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC.CC(=O)N1CCCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3cc(C)nn3C)n2)C1.FC(F)(F)c1ccnc(Nc2cc(C3CCN(C4COC4)CC3)nc(C3CCOC3)n2)c1
InChIInChI=1S/C22H24F3N7O.C22H26F3N5O2.C2H6/c1-13-9-18(31(3)30-13)21-27-17(15-5-4-8-32(12-15)14(2)33)11-20(29-21)28-19-10-16(6-7-26-19)22(23,24)25;23-22(24,25)16-1-5-26-19(9-16)28-20-10-18(27-21(29-20)15-4-8-31-11-15)14-2-6-30(7-3-14)17-12-32-13-17;1-2/h6-7,9-11,15H,4-5,8,12H2,1-3H3,(H,26,27,28,29);1,5,9-10,14-15,17H,2-4,6-8,11-13H2,(H,26,27,28,29);1-2H3
InChIKeyVBPMGZWLBUEPDW-UHFFFAOYSA-N
MW939.02 g/mol
LogP8.81
Rot. Bonds9

About 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 144740217) has the molecular formula C46H56F6N12O3 and a molecular weight of 939.02 g/mol. Its IUPAC name is 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID144740217
Molecular FormulaC46H56F6N12O3
Molecular Weight939.02 g/mol
Exact Mass938.45
IUPAC Name1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC.CC(=O)N1CCCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3cc(C)nn3C)n2)C1.FC(F)(F)c1ccnc(Nc2cc(C3CCN(C4COC4)CC3)nc(C3CCOC3)n2)c1
InChIInChI=1S/C22H24F3N7O.C22H26F3N5O2.C2H6/c1-13-9-18(31(3)30-13)21-27-17(15-5-4-8-32(12-15)14(2)33)11-20(29-21)28-19-10-16(6-7-26-19)22(23,24)25;23-22(24,25)16-1-5-26-19(9-16)28-20-10-18(27-21(29-20)15-4-8-31-11-15)14-2-6-30(7-3-14)17-12-32-13-17;1-2/h6-7,9-11,15H,4-5,8,12H2,1-3H3,(H,26,27,28,29);1,5,9-10,14-15,17H,2-4,6-8,11-13H2,(H,26,27,28,29);1-2H3
InChIKeyVBPMGZWLBUEPDW-UHFFFAOYSA-N
XLogP8.81
TPSA161.23 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.02
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

Pyrazolo pyrimidine, 7
CID 44232914
US10759793, Example 81
CID 124125742
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 76684549
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 76684643
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241184
{2-(2-Methyl-2H-pyrazol-3-yl)-6-[1-(tetrahydro-pyran-4-ylmethyl)-pyrrolidin-3-yl]-pyrimidin-4-yl]-(4-trifluoromethyl-pyridin-2-yl)-amine
CID 117685252
US10759793, Example 29
CID 124125674
9-[[4-[5-morpholin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylpyridin-3-yl)-7H-purin-8-one
CID 129140074
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 164032805
US20240025893, Example e-02-17
CID 171034535
US10954216, Example 76
CID 142395653
3-Benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 151947578

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 144740217) is 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is CC.CC(=O)N1CCCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3cc(C)nn3C)n2)C1.FC(F)(F)c1ccnc(Nc2cc(C3CCN(C4COC4)CC3)nc(C3CCOC3)n2)c1.
What is the InChIKey of 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is VBPMGZWLBUEPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O.C22H26F3N5O2.C2H6/c1-13-9-18(31(3)30-13)21-27-17(15-5-4-8-32(12-15)14(2)33)11-20(29-21)28-19-10-16(6-7-26-19)22(23,24)25;23-22(24,25)16-1-5-26-19(9-16)28-20-10-18(27-21(29-20)15-4-8-31-11-15)14-2-6-30(7-3-14)17-12-32-13-17;1-2/h6-7,9-11,15H,4-5,8,12H2,1-3H3,(H,26,27,28,29);1,5,9-10,14-15,17H,2-4,6-8,11-13H2,(H,26,27,28,29);1-2H3.
What are the key properties of 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 939.02 g/mol, XLogP of 8.81, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,5-dimethylpyrazol-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone;ethane;6-[1-(oxetan-3-yl)piperidin-4-yl]-2-(oxolan-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 144740217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).