6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one

C28H21FN6O2 — CID 136961397

IUPAC6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESO=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccn[nH]4)cc23)c1CO
InChIInChI=1S/C28H21FN6O2/c29-21-11-17(15-4-5-15)10-16-7-9-35(28(37)25(16)21)24-3-1-2-18(20(24)13-36)26-19-12-23(22-6-8-32-34-22)33-27(19)31-14-30-26/h1-3,6-12,14-15,36H,4-5,13H2,(H,32,34)(H,30,31,33)
InChIKeyRSCGMICCVQPHLM-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.83
Rot. Bonds5

About 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (PubChem CID 136961397) has the molecular formula C28H21FN6O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
PubChem CID136961397
Molecular FormulaC28H21FN6O2
Molecular Weight492.51 g/mol
Exact Mass492.17
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESO=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccn[nH]4)cc23)c1CO
InChIInChI=1S/C28H21FN6O2/c29-21-11-17(15-4-5-15)10-16-7-9-35(28(37)25(16)21)24-3-1-2-18(20(24)13-36)26-19-12-23(22-6-8-32-34-22)33-27(19)31-14-30-26/h1-3,6-12,14-15,36H,4-5,13H2,(H,32,34)(H,30,31,33)
InChIKeyRSCGMICCVQPHLM-UHFFFAOYSA-N
XLogP4.83
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (CID 136961397) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccn[nH]4)cc23)c1CO.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The InChIKey is RSCGMICCVQPHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2/c29-21-11-17(15-4-5-15)10-16-7-9-35(28(37)25(16)21)24-3-1-2-18(20(24)13-36)26-19-12-23(22-6-8-32-34-22)33-27(19)31-14-30-26/h1-3,6-12,14-15,36H,4-5,13H2,(H,32,34)(H,30,31,33).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one has a molecular weight of 492.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 136961397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).