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

C29H23FN6O2 — CID 136961398

IUPAC6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESCn1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)n1
InChIInChI=1S/C29H23FN6O2/c1-35-9-8-23(34-35)24-13-20-27(31-15-32-28(20)33-24)19-3-2-4-25(21(19)14-37)36-10-7-17-11-18(16-5-6-16)12-22(30)26(17)29(36)38/h2-4,7-13,15-16,37H,5-6,14H2,1H3,(H,31,32,33)
InChIKeyYFJJCCMQBJCZCP-UHFFFAOYSA-N
MW506.54 g/mol
LogP4.84
Rot. Bonds5

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

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (PubChem CID 136961398) has the molecular formula C29H23FN6O2 and a molecular weight of 506.54 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-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-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
PubChem CID136961398
Molecular FormulaC29H23FN6O2
Molecular Weight506.54 g/mol
Exact Mass506.19
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESCn1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)n1
InChIInChI=1S/C29H23FN6O2/c1-35-9-8-23(34-35)24-13-20-27(31-15-32-28(20)33-24)19-3-2-4-25(21(19)14-37)36-10-7-17-11-18(16-5-6-16)12-22(30)26(17)29(36)38/h2-4,7-13,15-16,37H,5-6,14H2,1H3,(H,31,32,33)
InChIKeyYFJJCCMQBJCZCP-UHFFFAOYSA-N
XLogP4.84
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 54.84
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-methylpyrazol-3-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-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (CID 136961398) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-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-methylpyrazol-3-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-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is Cn1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)n1.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The InChIKey is YFJJCCMQBJCZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O2/c1-35-9-8-23(34-35)24-13-20-27(31-15-32-28(20)33-24)19-3-2-4-25(21(19)14-37)36-10-7-17-11-18(16-5-6-16)12-22(30)26(17)29(36)38/h2-4,7-13,15-16,37H,5-6,14H2,1H3,(H,31,32,33).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one has a molecular weight of 506.54 g/mol, XLogP of 4.84, 5 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-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 136961398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).