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

C21H21N7O — CID 72704114

IUPAC1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIInChI=1S/C21H21N7O/c1-13-5-7-27(25-13)11-18(29)28-8-6-15-9-14(3-4-17(15)28)16-10-26(2)21-19(16)20(22)23-12-24-21/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,22,23,24)
InChIKeyHJXSOEITHNLYIC-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.31
Rot. Bonds3

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

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 72704114) has the molecular formula C21H21N7O and a molecular weight of 387.45 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-methylpyrazol-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-methylpyrazol-1-yl)ethanone
PubChem CID72704114
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIInChI=1S/C21H21N7O/c1-13-5-7-27(25-13)11-18(29)28-8-6-15-9-14(3-4-17(15)28)16-10-26(2)21-19(16)20(22)23-12-24-21/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,22,23,24)
InChIKeyHJXSOEITHNLYIC-UHFFFAOYSA-N
XLogP2.31
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone with MolForge

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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-methylpyrazol-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-methylpyrazol-1-yl)ethanone (CID 72704114) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methylpyrazol-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-methylpyrazol-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-methylpyrazol-1-yl)ethanone is Cc1ccn(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-methylpyrazol-1-yl)ethanone?
The InChIKey is HJXSOEITHNLYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-13-5-7-27(25-13)11-18(29)28-8-6-15-9-14(3-4-17(15)28)16-10-26(2)21-19(16)20(22)23-12-24-21/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,22,23,24).
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-methylpyrazol-1-yl)ethanone?
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 387.45 g/mol, XLogP of 2.31, 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-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 72704114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).