6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine

C28H27F3N8O — CID 147416688

IUPAC6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc([C@@H](C)n2ncc3cnc(-c4c(OC)ncnc4C4CCC4)nc32)cc1
InChIInChI=1S/C28H27F3N8O/c1-4-38-14-21(28(29,30)31)36-25(38)19-10-8-17(9-11-19)16(2)39-26-20(13-35-39)12-32-24(37-26)22-23(18-6-5-7-18)33-15-34-27(22)40-3/h8-16,18H,4-7H2,1-3H3/t16-/m1/s1
InChIKeyDRRCPOVISKDPGK-MRXNPFEDSA-N
MW548.57 g/mol
LogP6.07
Rot. Bonds7

About 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine

6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 147416688) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
PubChem CID147416688
Molecular FormulaC28H27F3N8O
Molecular Weight548.57 g/mol
Exact Mass548.23
IUPAC Name6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc([C@@H](C)n2ncc3cnc(-c4c(OC)ncnc4C4CCC4)nc32)cc1
InChIInChI=1S/C28H27F3N8O/c1-4-38-14-21(28(29,30)31)36-25(38)19-10-8-17(9-11-19)16(2)39-26-20(13-35-39)12-32-24(37-26)22-23(18-6-5-7-18)33-15-34-27(22)40-3/h8-16,18H,4-7H2,1-3H3/t16-/m1/s1
InChIKeyDRRCPOVISKDPGK-MRXNPFEDSA-N
XLogP6.07
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine (CID 147416688) is 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine is CCn1cc(C(F)(F)F)nc1-c1ccc([C@@H](C)n2ncc3cnc(-c4c(OC)ncnc4C4CCC4)nc32)cc1.
What is the InChIKey of 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is DRRCPOVISKDPGK-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-4-38-14-21(28(29,30)31)36-25(38)19-10-8-17(9-11-19)16(2)39-26-20(13-35-39)12-32-24(37-26)22-23(18-6-5-7-18)33-15-34-27(22)40-3/h8-16,18H,4-7H2,1-3H3/t16-/m1/s1.
What are the key properties of 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 548.57 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclobutyl-6-methoxypyrimidin-5-yl)-1-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 147416688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).