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

C31H24FN5O3 — CID 118729182

IUPAC6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESCOc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cn1
InChIInChI=1S/C31H24FN5O3/c1-40-27-8-7-19(14-33-27)25-13-22-29(34-16-35-30(22)36-25)21-3-2-4-26(23(21)15-38)37-10-9-18-11-20(17-5-6-17)12-24(32)28(18)31(37)39/h2-4,7-14,16-17,38H,5-6,15H2,1H3,(H,34,35,36)
InChIKeyOBVIMDIPWWIJTD-UHFFFAOYSA-N
MW533.56 g/mol
LogP5.51
Rot. Bonds6

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

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (PubChem CID 118729182) has the molecular formula C31H24FN5O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
PubChem CID118729182
Molecular FormulaC31H24FN5O3
Molecular Weight533.56 g/mol
Exact Mass533.19
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESCOc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cn1
InChIInChI=1S/C31H24FN5O3/c1-40-27-8-7-19(14-33-27)25-13-22-29(34-16-35-30(22)36-25)21-3-2-4-26(23(21)15-38)37-10-9-18-11-20(17-5-6-17)12-24(32)28(18)31(37)39/h2-4,7-14,16-17,38H,5-6,15H2,1H3,(H,34,35,36)
InChIKeyOBVIMDIPWWIJTD-UHFFFAOYSA-N
XLogP5.51
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (CID 118729182) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cn1.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The InChIKey is OBVIMDIPWWIJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O3/c1-40-27-8-7-19(14-33-27)25-13-22-29(34-16-35-30(22)36-25)21-3-2-4-26(23(21)15-38)37-10-9-18-11-20(17-5-6-17)12-24(32)28(18)31(37)39/h2-4,7-14,16-17,38H,5-6,15H2,1H3,(H,34,35,36).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one has a molecular weight of 533.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 118729182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).