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

C31H23FN4O3S — CID 118729179

IUPAC2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC(=O)c1cc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cs1
InChIInChI=1S/C31H23FN4O3S/c1-16(38)27-11-20(14-40-27)25-12-22-29(33-15-34-30(22)35-25)21-3-2-4-26(23(21)13-37)36-8-7-18-9-19(17-5-6-17)10-24(32)28(18)31(36)39/h2-4,7-12,14-15,17,37H,5-6,13H2,1H3,(H,33,34,35)
InChIKeyPDOUUIMOCJLPBO-UHFFFAOYSA-N
MW550.62 g/mol
LogP6.37
Rot. Bonds6

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

2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 118729179) has the molecular formula C31H23FN4O3S and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID118729179
Molecular FormulaC31H23FN4O3S
Molecular Weight550.62 g/mol
Exact Mass550.15
IUPAC Name2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC(=O)c1cc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cs1
InChIInChI=1S/C31H23FN4O3S/c1-16(38)27-11-20(14-40-27)25-12-22-29(33-15-34-30(22)35-25)21-3-2-4-26(23(21)13-37)36-8-7-18-9-19(17-5-6-17)10-24(32)28(18)31(36)39/h2-4,7-12,14-15,17,37H,5-6,13H2,1H3,(H,33,34,35)
InChIKeyPDOUUIMOCJLPBO-UHFFFAOYSA-N
XLogP6.37
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one with MolForge

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Related Compounds

US10793575, Example 87
CID 139529618
US10793575, Example 19
CID 139529633
US10793575, Example 93
CID 139529643
US10793575, Example 71
CID 139529657
2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529694
Pyrrolo[2,3-d]pyrimidine derivative 30
CID 71230726
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
CID 118728180
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 118729174
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118729189
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 122396707
US10793575, Example 1
CID 134558509
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]isoquinolin-1-one
CID 137640151

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 118729179) is 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is CC(=O)c1cc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cs1.
What is the InChIKey of 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is PDOUUIMOCJLPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O3S/c1-16(38)27-11-20(14-40-27)25-12-22-29(33-15-34-30(22)35-25)21-3-2-4-26(23(21)13-37)36-8-7-18-9-19(17-5-6-17)10-24(32)28(18)31(36)39/h2-4,7-12,14-15,17,37H,5-6,13H2,1H3,(H,33,34,35).
What are the key properties of 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 550.62 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 118729179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).