3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole

C30H26F3N9O2 — CID 171781741

IUPAC3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(-c3ccon3)nn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIInChI=1S/C30H26F3N9O2/c1-16(2)41-14-22(30(31,32)33)37-27(41)19-6-4-17(5-7-19)13-42-28-20(25(39-42)21-10-11-44-40-21)12-34-26(38-28)23-24(18-8-9-18)35-15-36-29(23)43-3/h4-7,10-12,14-16,18H,8-9,13H2,1-3H3
InChIKeyMHUBTJLQVLKERD-UHFFFAOYSA-N
MW601.59 g/mol
LogP6.34
Rot. Bonds8

About 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole

3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole (PubChem CID 171781741) has the molecular formula C30H26F3N9O2 and a molecular weight of 601.59 g/mol. Its IUPAC name is 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole
PubChem CID171781741
Molecular FormulaC30H26F3N9O2
Molecular Weight601.59 g/mol
Exact Mass601.22
IUPAC Name3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole
SMILESCOc1ncnc(C2CC2)c1-c1ncc2c(-c3ccon3)nn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIInChI=1S/C30H26F3N9O2/c1-16(2)41-14-22(30(31,32)33)37-27(41)19-6-4-17(5-7-19)13-42-28-20(25(39-42)21-10-11-44-40-21)12-34-26(38-28)23-24(18-8-9-18)35-15-36-29(23)43-3/h4-7,10-12,14-16,18H,8-9,13H2,1-3H3
InChIKeyMHUBTJLQVLKERD-UHFFFAOYSA-N
XLogP6.34
TPSA122.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole?
The IUPAC name of 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole (CID 171781741) is 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole is COc1ncnc(C2CC2)c1-c1ncc2c(-c3ccon3)nn(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1.
What is the InChIKey of 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole?
The InChIKey is MHUBTJLQVLKERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N9O2/c1-16(2)41-14-22(30(31,32)33)37-27(41)19-6-4-17(5-7-19)13-42-28-20(25(39-42)21-10-11-44-40-21)12-34-26(38-28)23-24(18-8-9-18)35-15-36-29(23)43-3/h4-7,10-12,14-16,18H,8-9,13H2,1-3H3.
What are the key properties of 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole?
3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole has a molecular weight of 601.59 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-oxazole is sourced from PubChem (CID 171781741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).