1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone

C18H19FN4O2 — CID 644243

IUPAC1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESCc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
InChIKeyIKLGYJACVCXYIL-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone

1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (PubChem CID 644243) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
PubChem CID644243
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESCc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)
InChIKeyIKLGYJACVCXYIL-UHFFFAOYSA-N
XLogP2.52
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone with MolForge

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Related Compounds

(E)-Methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)acrylate
CID 16662748
1-(4-Amino-7-(3-hydroxypropyl)-5-(p-tolyl)-7h-pyrrolo[2,3-d]pyrimidin-6-yl)-2-chloroethanone
CID 16663089
(E)-3-(4-Amino-7-(3-hydroxypropyl)-5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyano-N-isopropylacrylamide
CID 52938644
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide
CID 52939498
(E)-3-(4-Amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)acrylonitrile
CID 56840684
2-(3-(4-amino-6-(2-fluoroacetyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino)acetonitrile
CID 49864404
Fmk-mea
CID 56965963
(E)-Methyl 3-(4-amino-7-(3-hydroxypropyl)-5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
CID 52938515
US11780845, Example 411
CID 155308759
US11780845, Example 718
CID 155309244
US11780845, Example 467
CID 155309258
US11780845, Example 489
CID 155309304

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The IUPAC name of 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (CID 644243) is 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The canonical SMILES for 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The InChIKey is IKLGYJACVCXYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22).
What are the key properties of 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone has a molecular weight of 342.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is sourced from PubChem (CID 644243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).