1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C22H23N7O — CID 53468661

IUPAC1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIInChI=1S/C22H23N7O/c1-13-8-14(2)29(26-13)11-19(30)28-7-6-16-9-15(4-5-18(16)28)17-10-27(3)22-20(17)21(23)24-12-25-22/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,23,24,25)
InChIKeyYOPJEHCJCZXQQN-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.62
Rot. Bonds3

About 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 53468661) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID53468661
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIInChI=1S/C22H23N7O/c1-13-8-14(2)29(26-13)11-19(30)28-7-6-16-9-15(4-5-18(16)28)17-10-27(3)22-20(17)21(23)24-12-25-22/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,23,24,25)
InChIKeyYOPJEHCJCZXQQN-UHFFFAOYSA-N
XLogP2.62
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 53468661) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1.
What is the InChIKey of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is YOPJEHCJCZXQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-13-8-14(2)29(26-13)11-19(30)28-7-6-16-9-15(4-5-18(16)28)17-10-27(3)22-20(17)21(23)24-12-25-22/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 401.47 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 53468661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).