[7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol

C26H19F3N4O — CID 159497726

IUPAC[7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol
SMILESCc1ncnc2c1c(-c1ccc3cc(C(O)c4cc(F)cc(F)c4)ncc3c1F)cn2C1CC1
InChIInChI=1S/C26H19F3N4O/c1-13-23-21(11-33(18-3-4-18)26(23)32-12-31-13)19-5-2-14-8-22(30-10-20(14)24(19)29)25(34)15-6-16(27)9-17(28)7-15/h2,5-12,18,25,34H,3-4H2,1H3
InChIKeyOGQDYQQWYHQJEM-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.79
Rot. Bonds4

About [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol

[7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol (PubChem CID 159497726) has the molecular formula C26H19F3N4O and a molecular weight of 460.46 g/mol. Its IUPAC name is [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol.

Molecular Properties

Compound Name[7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol
PubChem CID159497726
Molecular FormulaC26H19F3N4O
Molecular Weight460.46 g/mol
Exact Mass460.15
IUPAC Name[7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol
SMILESCc1ncnc2c1c(-c1ccc3cc(C(O)c4cc(F)cc(F)c4)ncc3c1F)cn2C1CC1
InChIInChI=1S/C26H19F3N4O/c1-13-23-21(11-33(18-3-4-18)26(23)32-12-31-13)19-5-2-14-8-22(30-10-20(14)24(19)29)25(34)15-6-16(27)9-17(28)7-15/h2,5-12,18,25,34H,3-4H2,1H3
InChIKeyOGQDYQQWYHQJEM-UHFFFAOYSA-N
XLogP5.79
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol?
The IUPAC name of [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol (CID 159497726) is [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol.
What is the SMILES notation for [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol?
The canonical SMILES for [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol is Cc1ncnc2c1c(-c1ccc3cc(C(O)c4cc(F)cc(F)c4)ncc3c1F)cn2C1CC1.
What is the InChIKey of [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol?
The InChIKey is OGQDYQQWYHQJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O/c1-13-23-21(11-33(18-3-4-18)26(23)32-12-31-13)19-5-2-14-8-22(30-10-20(14)24(19)29)25(34)15-6-16(27)9-17(28)7-15/h2,5-12,18,25,34H,3-4H2,1H3.
What are the key properties of [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol?
[7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol has a molecular weight of 460.46 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(7-cyclopropyl-4-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol is sourced from PubChem (CID 159497726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).