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

C32H25FN4O3 — CID 118728177

IUPAC6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C32H25FN4O3/c1-40-22-9-7-19(8-10-22)27-15-24-30(34-17-35-31(24)36-27)23-3-2-4-28(25(23)16-38)37-12-11-20-13-21(18-5-6-18)14-26(33)29(20)32(37)39/h2-4,7-15,17-18,38H,5-6,16H2,1H3,(H,34,35,36)
InChIKeyZUIVHNIUTNFOEZ-UHFFFAOYSA-N
MW532.58 g/mol
LogP6.11
Rot. Bonds6

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

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (PubChem CID 118728177) has the molecular formula C32H25FN4O3 and a molecular weight of 532.58 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
PubChem CID118728177
Molecular FormulaC32H25FN4O3
Molecular Weight532.58 g/mol
Exact Mass532.19
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C32H25FN4O3/c1-40-22-9-7-19(8-10-22)27-15-24-30(34-17-35-31(24)36-27)23-3-2-4-28(25(23)16-38)37-12-11-20-13-21(18-5-6-18)14-26(33)29(20)32(37)39/h2-4,7-15,17-18,38H,5-6,16H2,1H3,(H,34,35,36)
InChIKeyZUIVHNIUTNFOEZ-UHFFFAOYSA-N
XLogP6.11
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 56.11
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (CID 118728177) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The InChIKey is ZUIVHNIUTNFOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O3/c1-40-22-9-7-19(8-10-22)27-15-24-30(34-17-35-31(24)36-27)23-3-2-4-28(25(23)16-38)37-12-11-20-13-21(18-5-6-18)14-26(33)29(20)32(37)39/h2-4,7-15,17-18,38H,5-6,16H2,1H3,(H,34,35,36).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one has a molecular weight of 532.58 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 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-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 118728177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).