1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone

C24H19N5O — CID 157479031

IUPAC1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone
SMILESNc1ncnc2c1c(C#Cc1cccc(C(=O)CC3CC3)c1)cn2-c1ccncc1
InChIInChI=1S/C24H19N5O/c25-23-22-19(14-29(24(22)28-15-27-23)20-8-10-26-11-9-20)7-6-16-2-1-3-18(12-16)21(30)13-17-4-5-17/h1-3,8-12,14-15,17H,4-5,13H2,(H2,25,27,28)
InChIKeyBVYBMYSCMBZRTL-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.78
Rot. Bonds4

About 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone

1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone (PubChem CID 157479031) has the molecular formula C24H19N5O and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone
PubChem CID157479031
Molecular FormulaC24H19N5O
Molecular Weight393.45 g/mol
Exact Mass393.16
IUPAC Name1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone
SMILESNc1ncnc2c1c(C#Cc1cccc(C(=O)CC3CC3)c1)cn2-c1ccncc1
InChIInChI=1S/C24H19N5O/c25-23-22-19(14-29(24(22)28-15-27-23)20-8-10-26-11-9-20)7-6-16-2-1-3-18(12-16)21(30)13-17-4-5-17/h1-3,8-12,14-15,17H,4-5,13H2,(H2,25,27,28)
InChIKeyBVYBMYSCMBZRTL-UHFFFAOYSA-N
XLogP3.78
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone
CID 162217240
1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one
CID 147232730
1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone
CID 149080684
4-(2-oxo-2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 142888407
3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 122419266
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide
CID 121393014
3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292777
3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292960
4-[2-(3-methylphenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24722573
3-[5-amino-1-[3-(2-cyclopropylacetyl)phenyl]imidazole-4-carbonyl]-N-cyclopentylbenzamide
CID 58200801
(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-chlorophenyl)methanone
CID 56944373

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone?
The IUPAC name of 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone (CID 157479031) is 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone?
The canonical SMILES for 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone is Nc1ncnc2c1c(C#Cc1cccc(C(=O)CC3CC3)c1)cn2-c1ccncc1.
What is the InChIKey of 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone?
The InChIKey is BVYBMYSCMBZRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O/c25-23-22-19(14-29(24(22)28-15-27-23)20-8-10-26-11-9-20)7-6-16-2-1-3-18(12-16)21(30)13-17-4-5-17/h1-3,8-12,14-15,17H,4-5,13H2,(H2,25,27,28).
What are the key properties of 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone?
1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone has a molecular weight of 393.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone is sourced from PubChem (CID 157479031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).