methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate

C34H32F6N10O4 — CID 175581653

IUPACmethyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2C(F)(F)F)cc1-c1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C34H32F6N10O4/c1-52-30(51)24-3-2-19(28-26(33(35,36)37)15-41-31(47-28)45-20-13-43-49(17-20)22-4-8-53-9-5-22)12-25(24)29-27(34(38,39)40)16-42-32(48-29)46-21-14-44-50(18-21)23-6-10-54-11-7-23/h2-3,12-18,22-23H,4-11H2,1H3,(H,41,45,47)(H,42,46,48)
InChIKeyMLROAVWEZWQUCD-UHFFFAOYSA-N
MW758.68 g/mol
LogP7.01
Rot. Bonds9

About methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate

methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate (PubChem CID 175581653) has the molecular formula C34H32F6N10O4 and a molecular weight of 758.68 g/mol. Its IUPAC name is methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate
PubChem CID175581653
Molecular FormulaC34H32F6N10O4
Molecular Weight758.68 g/mol
Exact Mass758.25
IUPAC Namemethyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2C(F)(F)F)cc1-c1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C34H32F6N10O4/c1-52-30(51)24-3-2-19(28-26(33(35,36)37)15-41-31(47-28)45-20-13-43-49(17-20)22-4-8-53-9-5-22)12-25(24)29-27(34(38,39)40)16-42-32(48-29)46-21-14-44-50(18-21)23-6-10-54-11-7-23/h2-3,12-18,22-23H,4-11H2,1H3,(H,41,45,47)(H,42,46,48)
InChIKeyMLROAVWEZWQUCD-UHFFFAOYSA-N
XLogP7.01
TPSA156.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.68
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate (CID 175581653) is methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCOCC4)c3)ncc2C(F)(F)F)cc1-c1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(F)(F)F.
What is the InChIKey of methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The InChIKey is MLROAVWEZWQUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6N10O4/c1-52-30(51)24-3-2-19(28-26(33(35,36)37)15-41-31(47-28)45-20-13-43-49(17-20)22-4-8-53-9-5-22)12-25(24)29-27(34(38,39)40)16-42-32(48-29)46-21-14-44-50(18-21)23-6-10-54-11-7-23/h2-3,12-18,22-23H,4-11H2,1H3,(H,41,45,47)(H,42,46,48).
What are the key properties of methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate?
methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate has a molecular weight of 758.68 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 175581653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).