1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C26H31FN8O2 — CID 91617037

IUPAC1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)c3cnn(-c4ccccc4F)c3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H31FN8O2/c1-16(2)34-15-20-23(25(34)37)30-26(33-11-9-32(10-12-33)18(4)36)31-24(20)29-17(3)19-13-28-35(14-19)22-8-6-5-7-21(22)27/h5-8,13-17,37H,9-12H2,1-4H3,(H,29,30,31)
InChIKeySCWLLANRDVUSJX-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.88
Rot. Bonds6

About 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91617037) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID91617037
Molecular FormulaC26H31FN8O2
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC Name1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)c3cnn(-c4ccccc4F)c3)c3cn(C(C)C)c(O)c3n2)CC1
InChIInChI=1S/C26H31FN8O2/c1-16(2)34-15-20-23(25(34)37)30-26(33-11-9-32(10-12-33)18(4)36)31-24(20)29-17(3)19-13-28-35(14-19)22-8-6-5-7-21(22)27/h5-8,13-17,37H,9-12H2,1-4H3,(H,29,30,31)
InChIKeySCWLLANRDVUSJX-UHFFFAOYSA-N
XLogP3.88
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

US10759793, Example 106
CID 124125705
N-(2,3-difluorophenyl)-2-[4-[8-[(2-hydroxy-2-pyridin-4-ylethyl)amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
CID 59503685
N-(2,3-difluorophenyl)-2-[4-[8-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
CID 59503826
N-(2,3-difluorophenyl)-2-[4-[8-[(2-hydroxy-2-pyridin-2-ylethyl)amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
CID 59503858
N-(2,3-difluorophenyl)-2-[4-[8-[(2-hydroxy-2-pyridin-3-ylethyl)amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
CID 59503890
2-[1-(2-Fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-6-(2-hydroxypropan-2-yl)-7-methyl-7,9-dihydro-8H-purin-8-one
CID 66613795
N-(3-fluoro-2-methylphenyl)-2-[4-[8-[(2-hydroxy-2-pyridin-2-ylethyl)amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide
CID 71033607
4-[2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-one
CID 90345336
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
1-[4-[4-[[1-(4-Fluorophenyl)-2-methylpropan-2-yl]amino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone
CID 90782329

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 91617037) is 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(NC(C)c3cnn(-c4ccccc4F)c3)c3cn(C(C)C)c(O)c3n2)CC1.
What is the InChIKey of 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is SCWLLANRDVUSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-16(2)34-15-20-23(25(34)37)30-26(33-11-9-32(10-12-33)18(4)36)31-24(20)29-17(3)19-13-28-35(14-19)22-8-6-5-7-21(22)27/h5-8,13-17,37H,9-12H2,1-4H3,(H,29,30,31).
What are the key properties of 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 506.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[1-(2-fluorophenyl)pyrazol-4-yl]ethylamino]-7-hydroxy-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91617037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).