1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C24H31FN6O2 — CID 90805381

IUPAC1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCCn1cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2c1O
InChIInChI=1S/C24H31FN6O2/c1-5-29-15-19-20(22(29)33)26-23(31-12-10-30(11-13-31)16(2)32)27-21(19)28-24(3,4)14-17-6-8-18(25)9-7-17/h6-9,15,33H,5,10-14H2,1-4H3,(H,26,27,28)
InChIKeyLFKFKAADRMIELJ-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 90805381) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID90805381
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCCn1cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2c1O
InChIInChI=1S/C24H31FN6O2/c1-5-29-15-19-20(22(29)33)26-23(31-12-10-30(11-13-31)16(2)32)27-21(19)28-24(3,4)14-17-6-8-18(25)9-7-17/h6-9,15,33H,5,10-14H2,1-4H3,(H,26,27,28)
InChIKeyLFKFKAADRMIELJ-UHFFFAOYSA-N
XLogP3.40
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[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
US11420970, Example 239
CID 156073471
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-(Ethylamino)-6-(4-ethylphenyl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155542594
6-[2-(4-Fluorophenyl)ethyl]-2-(methylamino)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155544389
6-[(3-Fluorophenyl)methyl]-2-morpholin-4-ylpyrrolo[3,4-d]pyrimidin-5-ol
CID 155545635
6-[(3-Fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155545665
2-(Methylamino)-6-[2-(4-methylphenyl)ethyl]pyrrolo[3,4-d]pyrimidin-5-ol
CID 155547528
6-(4-Fluorophenyl)-2-(4-methylpiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155564217
N-[2-[2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylpyrrolo[2,3-b]pyridin-3-yl]ethyl]acetamide
CID 21917209
5-[2-[6-Amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]pyridin-3-ol
CID 23579517

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 90805381) is 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CCn1cc2c(NC(C)(C)Cc3ccc(F)cc3)nc(N3CCN(C(C)=O)CC3)nc2c1O.
What is the InChIKey of 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is LFKFKAADRMIELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-5-29-15-19-20(22(29)33)26-23(31-12-10-30(11-13-31)16(2)32)27-21(19)28-24(3,4)14-17-6-8-18(25)9-7-17/h6-9,15,33H,5,10-14H2,1-4H3,(H,26,27,28).
What are the key properties of 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 454.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxypyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90805381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).