1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

C24H29F3N6O3 — CID 118883637

IUPAC1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cnn(CC(F)(F)F)c3)n2)c1
InChIInChI=1S/C24H29F3N6O3/c1-15-21(17-9-29-33(11-17)14-24(25,26)27)31-23(32-22(15)30-18-6-7-35-12-18)16-4-3-5-20(8-16)36-13-19(34)10-28-2/h3-5,8-9,11,18-19,28,34H,6-7,10,12-14H2,1-2H3,(H,30,31,32)/t18-,19?/m1/s1
InChIKeyXWSUEYSUQKMYPF-MRTLOADZSA-N
MW506.53 g/mol
LogP3.04
Rot. Bonds10

About 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118883637) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118883637
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Name1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cnn(CC(F)(F)F)c3)n2)c1
InChIInChI=1S/C24H29F3N6O3/c1-15-21(17-9-29-33(11-17)14-24(25,26)27)31-23(32-22(15)30-18-6-7-35-12-18)16-4-3-5-20(8-16)36-13-19(34)10-28-2/h3-5,8-9,11,18-19,28,34H,6-7,10,12-14H2,1-2H3,(H,30,31,32)/t18-,19?/m1/s1
InChIKeyXWSUEYSUQKMYPF-MRTLOADZSA-N
XLogP3.04
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-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-[1-(2,2,2-trifluoroethyl)pyrazol-4-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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118883637) is 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-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-[1-(2,2,2-trifluoroethyl)pyrazol-4-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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3cnn(CC(F)(F)F)c3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is XWSUEYSUQKMYPF-MRTLOADZSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-15-21(17-9-29-33(11-17)14-24(25,26)27)31-23(32-22(15)30-18-6-7-35-12-18)16-4-3-5-20(8-16)36-13-19(34)10-28-2/h3-5,8-9,11,18-19,28,34H,6-7,10,12-14H2,1-2H3,(H,30,31,32)/t18-,19?/m1/s1.
What are the key properties of 1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 506.53 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118883637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).