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

C24H29F3N6O2 — CID 90791880

IUPAC1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C24H29F3N6O2/c1-14(2)33-13-19-20(22(33)35)29-23(32-10-8-31(9-11-32)16(4)34)30-21(19)28-15(3)17-6-5-7-18(12-17)24(25,26)27/h5-7,12-15,35H,8-11H2,1-4H3,(H,28,29,30)/t15-/m1/s1
InChIKeyPQYMLIQTOUPYBP-OAHLLOKOSA-N
MW490.53 g/mol
LogP4.58
Rot. Bonds5

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

1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90791880) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90791880
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C24H29F3N6O2/c1-14(2)33-13-19-20(22(33)35)29-23(32-10-8-31(9-11-32)16(4)34)30-21(19)28-15(3)17-6-5-7-18(12-17)24(25,26)27/h5-7,12-15,35H,8-11H2,1-4H3,(H,28,29,30)/t15-/m1/s1
InChIKeyPQYMLIQTOUPYBP-OAHLLOKOSA-N
XLogP4.58
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]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
5-[2-[6-Amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]pyridin-3-ol
CID 23579517
4-[2-[[2-(5-Fluoro-3-pyridinyl)-9-(1-hydroxypropan-2-yl)purin-6-yl]amino]ethyl]-2-methylphenol
CID 46214023
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-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90791880) is 1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]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-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is PQYMLIQTOUPYBP-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c1-14(2)33-13-19-20(22(33)35)29-23(32-10-8-31(9-11-32)16(4)34)30-21(19)28-15(3)17-6-5-7-18(12-17)24(25,26)27/h5-7,12-15,35H,8-11H2,1-4H3,(H,28,29,30)/t15-/m1/s1.
What are the key properties of 1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 490.53 g/mol, XLogP of 4.58, 5 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-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90791880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).