ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)

C34H40F6N12O2 — CID 145223633

IUPACethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)
SMILESCC.Cc1cc(NC(c2ccc(C(F)(F)F)nc2)C(C)(C)O)n2ncnc2n1.Cc1cc(NC(c2ccc(C(F)(F)F)nc2)C(C)(C)O)n2ncnc2n1
InChIInChI=1S/2C16H17F3N6O.C2H6/c2*1-9-6-12(25-14(23-9)21-8-22-25)24-13(15(2,3)26)10-4-5-11(20-7-10)16(17,18)19;1-2/h2*4-8,13,24,26H,1-3H3;1-2H3
InChIKeyLVDYACMOTDRXAC-UHFFFAOYSA-N
MW762.76 g/mol
LogP6.57
Rot. Bonds8

About ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)

ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol) (PubChem CID 145223633) has the molecular formula C34H40F6N12O2 and a molecular weight of 762.76 g/mol. Its IUPAC name is ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol).

Molecular Properties

Compound Nameethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)
PubChem CID145223633
Molecular FormulaC34H40F6N12O2
Molecular Weight762.76 g/mol
Exact Mass762.33
IUPAC Nameethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)
SMILESCC.Cc1cc(NC(c2ccc(C(F)(F)F)nc2)C(C)(C)O)n2ncnc2n1.Cc1cc(NC(c2ccc(C(F)(F)F)nc2)C(C)(C)O)n2ncnc2n1
InChIInChI=1S/2C16H17F3N6O.C2H6/c2*1-9-6-12(25-14(23-9)21-8-22-25)24-13(15(2,3)26)10-4-5-11(20-7-10)16(17,18)19;1-2/h2*4-8,13,24,26H,1-3H3;1-2H3
InChIKeyLVDYACMOTDRXAC-UHFFFAOYSA-N
XLogP6.57
TPSA176.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.76
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol) with MolForge

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Related Compounds

1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118380800
(1S)-1-(5-fluoro-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032885
(1R)-1-(5-fluoro-2-pyridinyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032888
US9884048, Example 317
CID 121416458
(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
4-[[5-[3-(2,2-Difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 168219548
1-Methyl-4-[[5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
CID 169277820
2-[4-[[6-(Methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]cyclohexan-1-ol
CID 145964372
(3R,4R)-4-[[[7-[[4-(3-fluoro-2-pyridinyl)phenyl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 166529682
4-[[4-Amino-5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 171550874
4-[[4-Amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 171550988
4-[[4-Amino-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 171551683

Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)?
The IUPAC name of ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol) (CID 145223633) is ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol).
What is the SMILES notation for ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)?
The canonical SMILES for ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol) is CC.Cc1cc(NC(c2ccc(C(F)(F)F)nc2)C(C)(C)O)n2ncnc2n1.Cc1cc(NC(c2ccc(C(F)(F)F)nc2)C(C)(C)O)n2ncnc2n1.
What is the InChIKey of ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)?
The InChIKey is LVDYACMOTDRXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17F3N6O.C2H6/c2*1-9-6-12(25-14(23-9)21-8-22-25)24-13(15(2,3)26)10-4-5-11(20-7-10)16(17,18)19;1-2/h2*4-8,13,24,26H,1-3H3;1-2H3.
What are the key properties of ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol)?
ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol) has a molecular weight of 762.76 g/mol, XLogP of 6.57, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol) is sourced from PubChem (CID 145223633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).