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

C36H32FN5O3 — CID 118729177

IUPAC6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESO=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1CO
InChIInChI=1S/C36H32FN5O3/c37-30-17-26(23-8-9-23)16-25-10-11-42(36(44)33(25)30)32-3-1-2-27(29(32)20-43)34-28-18-31(40-35(28)39-21-38-34)24-6-4-22(5-7-24)19-41-12-14-45-15-13-41/h1-7,10-11,16-18,21,23,43H,8-9,12-15,19-20H2,(H,38,39,40)
InChIKeyCXNFFFGNHMIMLT-UHFFFAOYSA-N
MW601.68 g/mol
LogP5.94
Rot. Bonds7

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

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (PubChem CID 118729177) has the molecular formula C36H32FN5O3 and a molecular weight of 601.68 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-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-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
PubChem CID118729177
Molecular FormulaC36H32FN5O3
Molecular Weight601.68 g/mol
Exact Mass601.25
IUPAC Name6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
SMILESO=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1CO
InChIInChI=1S/C36H32FN5O3/c37-30-17-26(23-8-9-23)16-25-10-11-42(36(44)33(25)30)32-3-1-2-27(29(32)20-43)34-28-18-31(40-35(28)39-21-38-34)24-6-4-22(5-7-24)19-41-12-14-45-15-13-41/h1-7,10-11,16-18,21,23,43H,8-9,12-15,19-20H2,(H,38,39,40)
InChIKeyCXNFFFGNHMIMLT-UHFFFAOYSA-N
XLogP5.94
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-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-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (CID 118729177) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-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-(morpholin-4-ylmethyl)phenyl]-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-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1CO.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
The InChIKey is CXNFFFGNHMIMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O3/c37-30-17-26(23-8-9-23)16-25-10-11-42(36(44)33(25)30)32-3-1-2-27(29(32)20-43)34-28-18-31(40-35(28)39-21-38-34)24-6-4-22(5-7-24)19-41-12-14-45-15-13-41/h1-7,10-11,16-18,21,23,43H,8-9,12-15,19-20H2,(H,38,39,40).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one?
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one has a molecular weight of 601.68 g/mol, XLogP of 5.94, 7 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-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 118729177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).