1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

C26H32F3N7O3 — CID 149071597

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1
InChIInChI=1S/C26H32F3N7O3/c1-16-21(10-17-6-9-38-14-17)31-23(18-4-3-5-20(11-18)39-15-19(37)12-30-2)32-24(16)35-7-8-36-22(13-35)33-34-25(36)26(27,28)29/h3-5,11,17,19,30,37H,6-10,12-15H2,1-2H3/t17-,19?/m0/s1
InChIKeyQNZPOODUNUBRCF-KKFHFHRHSA-N
MW547.58 g/mol
LogP2.62
Rot. Bonds9

About 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 149071597) has the molecular formula C26H32F3N7O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID149071597
Molecular FormulaC26H32F3N7O3
Molecular Weight547.58 g/mol
Exact Mass547.25
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1
InChIInChI=1S/C26H32F3N7O3/c1-16-21(10-17-6-9-38-14-17)31-23(18-4-3-5-20(11-18)39-15-19(37)12-30-2)32-24(16)35-7-8-36-22(13-35)33-34-25(36)26(27,28)29/h3-5,11,17,19,30,37H,6-10,12-15H2,1-2H3/t17-,19?/m0/s1
InChIKeyQNZPOODUNUBRCF-KKFHFHRHSA-N
XLogP2.62
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

4-[[[10-Methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]methyl]cyclohexan-1-ol
CID 71294456
US10633389, Example 458-1a
CID 90453869
US10633389, Example 457-1a
CID 118881189
US10633389, Example 471-1a
CID 118883417
US10633389, Example 419-1a
CID 118883418
US10633389, Example 414-1a
CID 118883637
US10633389, Example 449-1a
CID 118883646
US10633389, Example 428-1a
CID 118883891
US10633389, Example 365-1a
CID 118883910
US10308652, Example 33
CID 146047804
1-Amino-3-[3-(4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propan-2-ol
CID 85472305
US10308652, Example 52
CID 141505113

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 149071597) is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(C[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is QNZPOODUNUBRCF-KKFHFHRHSA-N. The full InChI is InChI=1S/C26H32F3N7O3/c1-16-21(10-17-6-9-38-14-17)31-23(18-4-3-5-20(11-18)39-15-19(37)12-30-2)32-24(16)35-7-8-36-22(13-35)33-34-25(36)26(27,28)29/h3-5,11,17,19,30,37H,6-10,12-15H2,1-2H3/t17-,19?/m0/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 547.58 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]methyl]-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 149071597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).