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-sulfonamide

C32H31FN6O4S — CID 118729191

IUPAC4-[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-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIInChI=1S/C32H31FN6O4S/c1-37(2)44(42,43)38-11-8-20(9-12-38)27-16-24-30(34-18-35-31(24)36-27)23-4-3-5-28(25(23)17-40)39-13-10-21-14-22(19-6-7-19)15-26(33)29(21)32(39)41/h3-5,8,10,13-16,18-19,40H,6-7,9,11-12,17H2,1-2H3,(H,34,35,36)
InChIKeyXLNAKVIGXUYWTM-UHFFFAOYSA-N
MW614.70 g/mol
LogP4.33
Rot. Bonds7

About 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-sulfonamide

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-sulfonamide (PubChem CID 118729191) has the molecular formula C32H31FN6O4S and a molecular weight of 614.70 g/mol. Its IUPAC name is 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-sulfonamide.

Molecular Properties

Compound Name4-[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-sulfonamide
PubChem CID118729191
Molecular FormulaC32H31FN6O4S
Molecular Weight614.70 g/mol
Exact Mass614.21
IUPAC Name4-[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-sulfonamide
SMILESCN(C)S(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIInChI=1S/C32H31FN6O4S/c1-37(2)44(42,43)38-11-8-20(9-12-38)27-16-24-30(34-18-35-31(24)36-27)23-4-3-5-28(25(23)17-40)39-13-10-21-14-22(19-6-7-19)15-26(33)29(21)32(39)41/h3-5,8,10,13-16,18-19,40H,6-7,9,11-12,17H2,1-2H3,(H,34,35,36)
InChIKeyXLNAKVIGXUYWTM-UHFFFAOYSA-N
XLogP4.33
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-sulfonamide?
The IUPAC name of 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-sulfonamide (CID 118729191) is 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-sulfonamide.
What is the SMILES notation for 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-sulfonamide?
The canonical SMILES for 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-sulfonamide is CN(C)S(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1.
What is the InChIKey of 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-sulfonamide?
The InChIKey is XLNAKVIGXUYWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4S/c1-37(2)44(42,43)38-11-8-20(9-12-38)27-16-24-30(34-18-35-31(24)36-27)23-4-3-5-28(25(23)17-40)39-13-10-21-14-22(19-6-7-19)15-26(33)29(21)32(39)41/h3-5,8,10,13-16,18-19,40H,6-7,9,11-12,17H2,1-2H3,(H,34,35,36).
What are the key properties of 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-sulfonamide?
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-sulfonamide has a molecular weight of 614.70 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-sulfonamide is sourced from PubChem (CID 118729191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).