1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone

C21H19FN4O2 — CID 149080684

IUPAC1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone
SMILESNc1ncnc2c1c(C#Cc1cc(C(=O)CC3CC3)ccc1F)cn2CCO
InChIInChI=1S/C21H19FN4O2/c22-17-6-5-15(18(28)9-13-1-2-13)10-14(17)3-4-16-11-26(7-8-27)21-19(16)20(23)24-12-25-21/h5-6,10-13,27H,1-2,7-9H2,(H2,23,24,25)
InChIKeyQQGPYWAKYCSKQJ-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.53
Rot. Bonds5

About 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone

1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone (PubChem CID 149080684) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone
PubChem CID149080684
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone
SMILESNc1ncnc2c1c(C#Cc1cc(C(=O)CC3CC3)ccc1F)cn2CCO
InChIInChI=1S/C21H19FN4O2/c22-17-6-5-15(18(28)9-13-1-2-13)10-14(17)3-4-16-11-26(7-8-27)21-19(16)20(23)24-12-25-21/h5-6,10-13,27H,1-2,7-9H2,(H2,23,24,25)
InChIKeyQQGPYWAKYCSKQJ-UHFFFAOYSA-N
XLogP2.53
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
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-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone
CID 157479031
3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292960
3-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292777
2-[5-(4-amino-2-fluorophenyl)-4-chloropyrrolo[2,3-d]pyrimidin-7-yl]ethanol
CID 162356308
N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
CID 164872339
1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 82809279
N-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxamide
CID 162356300
(3R)-2-[(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]butane-1,3-diol
CID 142854857
2-cyclohexyl-1-(4-fluoro-3-methylphenyl)ethanone
CID 55096170
1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170392867
2-[3-[2-[4-amino-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 159444755

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone?
The IUPAC name of 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone (CID 149080684) is 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone?
The canonical SMILES for 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone is Nc1ncnc2c1c(C#Cc1cc(C(=O)CC3CC3)ccc1F)cn2CCO.
What is the InChIKey of 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone?
The InChIKey is QQGPYWAKYCSKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-17-6-5-15(18(28)9-13-1-2-13)10-14(17)3-4-16-11-26(7-8-27)21-19(16)20(23)24-12-25-21/h5-6,10-13,27H,1-2,7-9H2,(H2,23,24,25).
What are the key properties of 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone?
1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone has a molecular weight of 378.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone is sourced from PubChem (CID 149080684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).