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

C25H31F3N8O3 — CID 118883910

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-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(N[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1
InChIInChI=1S/C25H31F3N8O3/c1-15-21(30-17-6-9-38-13-17)31-22(16-4-3-5-19(10-16)39-14-18(37)11-29-2)32-23(15)35-7-8-36-20(12-35)33-34-24(36)25(26,27)28/h3-5,10,17-18,29,37H,6-9,11-14H2,1-2H3,(H,30,31,32)/t17-,18?/m1/s1
InChIKeyAQGAWVKZGWFIRR-QNSVNVJESA-N
MW548.57 g/mol
LogP2.24
Rot. Bonds9

About 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-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]amino]-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 118883910) has the molecular formula C25H31F3N8O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-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]amino]-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 CID118883910
Molecular FormulaC25H31F3N8O3
Molecular Weight548.57 g/mol
Exact Mass548.25
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-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(N[C@@H]3CCOC3)c(C)c(N3CCn4c(nnc4C(F)(F)F)C3)n2)c1
InChIInChI=1S/C25H31F3N8O3/c1-15-21(30-17-6-9-38-13-17)31-22(16-4-3-5-19(10-16)39-14-18(37)11-29-2)32-23(15)35-7-8-36-20(12-35)33-34-24(36)25(26,27)28/h3-5,10,17-18,29,37H,6-9,11-14H2,1-2H3,(H,30,31,32)/t17-,18?/m1/s1
InChIKeyAQGAWVKZGWFIRR-QNSVNVJESA-N
XLogP2.24
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-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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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-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]amino]-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 118883910) is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-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]amino]-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]amino]-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(N[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]amino]-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 AQGAWVKZGWFIRR-QNSVNVJESA-N. The full InChI is InChI=1S/C25H31F3N8O3/c1-15-21(30-17-6-9-38-13-17)31-22(16-4-3-5-19(10-16)39-14-18(37)11-29-2)32-23(15)35-7-8-36-20(12-35)33-34-24(36)25(26,27)28/h3-5,10,17-18,29,37H,6-9,11-14H2,1-2H3,(H,30,31,32)/t17-,18?/m1/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-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]amino]-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 548.57 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-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 118883910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).