2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one

C23H21FN8O2 — CID 135173996

IUPAC2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one
SMILESCC(=O)c1ccc(Nc2nc(N)c3c(n2)n(C(C)C)c(=O)n3-c2cccc3[nH]ncc23)c(F)c1
InChIInChI=1S/C23H21FN8O2/c1-11(2)31-21-19(32(23(31)34)18-6-4-5-16-14(18)10-26-30-16)20(25)28-22(29-21)27-17-8-7-13(12(3)33)9-15(17)24/h4-11H,1-3H3,(H,26,30)(H3,25,27,28,29)
InChIKeyNPNVXOXCYPVDJR-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.71
Rot. Bonds5

About 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one

2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one (PubChem CID 135173996) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one.

Molecular Properties

Compound Name2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one
PubChem CID135173996
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one
SMILESCC(=O)c1ccc(Nc2nc(N)c3c(n2)n(C(C)C)c(=O)n3-c2cccc3[nH]ncc23)c(F)c1
InChIInChI=1S/C23H21FN8O2/c1-11(2)31-21-19(32(23(31)34)18-6-4-5-16-14(18)10-26-30-16)20(25)28-22(29-21)27-17-8-7-13(12(3)33)9-15(17)24/h4-11H,1-3H3,(H,26,30)(H3,25,27,28,29)
InChIKeyNPNVXOXCYPVDJR-UHFFFAOYSA-N
XLogP3.71
TPSA136.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one with MolForge

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Related Compounds

Pf-05175157
CID 52934180
3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzamide
CID 24896610
4-fluoro-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}benzamide
CID 135566358
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024301
2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729274
1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155561310
Benzamide, 3-[[4-[(5-methyl-1H-indazol-4-yl)amino]-2-pyrimidinyl]amino]-
CID 23657635
3-({4-[(6-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138045
3-({4-[(7-methyl-1H-indazol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138046
[3-fluoro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 56669088
4-{[2-(4-{[(4-Fluorophenyl)carbonyl]amino}-1H-pyrazol-3-YL)-1H-benzimidazol-6-YL]methyl}morpholin-4-ium
CID 135566357

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one?
The IUPAC name of 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one (CID 135173996) is 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one.
What is the SMILES notation for 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one?
The canonical SMILES for 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one is CC(=O)c1ccc(Nc2nc(N)c3c(n2)n(C(C)C)c(=O)n3-c2cccc3[nH]ncc23)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one?
The InChIKey is NPNVXOXCYPVDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-11(2)31-21-19(32(23(31)34)18-6-4-5-16-14(18)10-26-30-16)20(25)28-22(29-21)27-17-8-7-13(12(3)33)9-15(17)24/h4-11H,1-3H3,(H,26,30)(H3,25,27,28,29).
What are the key properties of 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one?
2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one has a molecular weight of 460.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluoroanilino)-6-amino-7-(1H-indazol-4-yl)-9-propan-2-ylpurin-8-one is sourced from PubChem (CID 135173996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).