1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C25H31F3N6O2 — CID 90797666

IUPAC1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCCC(Nc1nc(N2CCN(C(C)=O)CC2)nc2c(O)n(C(C)C)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N6O2/c1-5-20(17-6-8-18(9-7-17)25(26,27)28)29-22-19-14-34(15(2)3)23(36)21(19)30-24(31-22)33-12-10-32(11-13-33)16(4)35/h6-9,14-15,20,36H,5,10-13H2,1-4H3,(H,29,30,31)
InChIKeyLMXWQCJZGSGRMI-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.97
Rot. Bonds6

About 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90797666) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90797666
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCCC(Nc1nc(N2CCN(C(C)=O)CC2)nc2c(O)n(C(C)C)cc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N6O2/c1-5-20(17-6-8-18(9-7-17)25(26,27)28)29-22-19-14-34(15(2)3)23(36)21(19)30-24(31-22)33-12-10-32(11-13-33)16(4)35/h6-9,14-15,20,36H,5,10-13H2,1-4H3,(H,29,30,31)
InChIKeyLMXWQCJZGSGRMI-UHFFFAOYSA-N
XLogP4.97
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-[7-(5-Hydroxypyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 136351666
3-[2-(Cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-ol
CID 10134921
6-[[2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridin-3-ol
CID 145973795
2-(Methylamino)-6-[2-(4-methylphenyl)ethyl]pyrrolo[3,4-d]pyrimidin-5-ol
CID 155547528
5-[2-[6-Amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]pyridin-3-ol
CID 23579517
4-(2-(6-(5-fluoropyridin-3-yl)-1-isopropyl-1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl)phenol
CID 46214203
4-[2-[[2-(5-Fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
4-[2-[[9-Propan-2-yl-2-[5-(trifluoromethyl)pyridin-3-yl]purin-6-yl]amino]ethyl]phenol
CID 46215699
1-[4-[4-[[(1R)-1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90696193
1-[4-[4-[[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90708866
1-[4-[4-[2-(4-Fluorophenyl)pyrrolidin-1-yl]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90719219
1-[4-[4-[[(1R)-1-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90748783

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90797666) is 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CCC(Nc1nc(N2CCN(C(C)=O)CC2)nc2c(O)n(C(C)C)cc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is LMXWQCJZGSGRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-5-20(17-6-8-18(9-7-17)25(26,27)28)29-22-19-14-34(15(2)3)23(36)21(19)30-24(31-22)33-12-10-32(11-13-33)16(4)35/h6-9,14-15,20,36H,5,10-13H2,1-4H3,(H,29,30,31).
What are the key properties of 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 504.56 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-hydroxy-6-propan-2-yl-4-[1-[4-(trifluoromethyl)phenyl]propylamino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90797666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).