2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one

C23H22N4O2 — CID 69036886

IUPAC2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIInChI=1S/C23H22N4O2/c1-23(2)17-13-24-22(25-14-7-4-3-5-8-14)26-20(17)27(21(23)29)18-12-11-16-15(18)9-6-10-19(16)28/h3-10,13,18,28H,11-12H2,1-2H3,(H,24,25,26)/t18-/m0/s1
InChIKeyXLFNLJYGUOLEJS-SFHVURJKSA-N
MW386.46 g/mol
LogP4.24
Rot. Bonds3

About 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one

2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 69036886) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
PubChem CID69036886
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21
InChIInChI=1S/C23H22N4O2/c1-23(2)17-13-24-22(25-14-7-4-3-5-8-14)26-20(17)27(21(23)29)18-12-11-16-15(18)9-6-10-19(16)28/h3-10,13,18,28H,11-12H2,1-2H3,(H,24,25,26)/t18-/m0/s1
InChIKeyXLFNLJYGUOLEJS-SFHVURJKSA-N
XLogP4.24
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one (CID 69036886) is 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21.
What is the InChIKey of 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XLFNLJYGUOLEJS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-23(2)17-13-24-22(25-14-7-4-3-5-8-14)26-20(17)27(21(23)29)18-12-11-16-15(18)9-6-10-19(16)28/h3-10,13,18,28H,11-12H2,1-2H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?
2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 386.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 69036886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).