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

C31H28FN5O4S — CID 118729192

IUPAC6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESCS(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIInChI=1S/C31H28FN5O4S/c1-42(40,41)36-10-7-19(8-11-36)26-15-23-29(33-17-34-30(23)35-26)22-3-2-4-27(24(22)16-38)37-12-9-20-13-21(18-5-6-18)14-25(32)28(20)31(37)39/h2-4,7,9,12-15,17-18,38H,5-6,8,10-11,16H2,1H3,(H,33,34,35)
InChIKeyZLROJEURFKECAM-UHFFFAOYSA-N
MW585.66 g/mol
LogP4.49
Rot. Bonds6

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

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (PubChem CID 118729192) has the molecular formula C31H28FN5O4S and a molecular weight of 585.66 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
PubChem CID118729192
Molecular FormulaC31H28FN5O4S
Molecular Weight585.66 g/mol
Exact Mass585.18
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESCS(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1
InChIInChI=1S/C31H28FN5O4S/c1-42(40,41)36-10-7-19(8-11-36)26-15-23-29(33-17-34-30(23)35-26)22-3-2-4-27(24(22)16-38)37-12-9-20-13-21(18-5-6-18)14-25(32)28(20)31(37)39/h2-4,7,9,12-15,17-18,38H,5-6,8,10-11,16H2,1H3,(H,33,34,35)
InChIKeyZLROJEURFKECAM-UHFFFAOYSA-N
XLogP4.49
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (CID 118729192) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is CS(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The InChIKey is ZLROJEURFKECAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O4S/c1-42(40,41)36-10-7-19(8-11-36)26-15-23-29(33-17-34-30(23)35-26)22-3-2-4-27(24(22)16-38)37-12-9-20-13-21(18-5-6-18)14-25(32)28(20)31(37)39/h2-4,7,9,12-15,17-18,38H,5-6,8,10-11,16H2,1H3,(H,33,34,35).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one has a molecular weight of 585.66 g/mol, XLogP of 4.49, 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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 118729192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).