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

C23H16F3N5O — CID 134189441

IUPAC[7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol
SMILESCn1cc(-c2ccc3cc(C(O)c4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C23H16F3N5O/c1-31-9-17(19-22(27)29-10-30-23(19)31)15-3-2-11-6-18(28-8-16(11)20(15)26)21(32)12-4-13(24)7-14(25)5-12/h2-10,21,32H,1H3,(H2,27,29,30)
InChIKeySUIFKMDHCLMHHA-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.26
Rot. Bonds3

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

[7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol (PubChem CID 134189441) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is [7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol.

Molecular Properties

Compound Name[7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol
PubChem CID134189441
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC Name[7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol
SMILESCn1cc(-c2ccc3cc(C(O)c4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C23H16F3N5O/c1-31-9-17(19-22(27)29-10-30-23(19)31)15-3-2-11-6-18(28-8-16(11)20(15)26)21(32)12-4-13(24)7-14(25)5-12/h2-10,21,32H,1H3,(H2,27,29,30)
InChIKeySUIFKMDHCLMHHA-UHFFFAOYSA-N
XLogP4.26
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol?
The IUPAC name of [7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol (CID 134189441) is [7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol.
What is the SMILES notation for [7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol?
The canonical SMILES for [7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol is Cn1cc(-c2ccc3cc(C(O)c4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21.
What is the InChIKey of [7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol?
The InChIKey is SUIFKMDHCLMHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O/c1-31-9-17(19-22(27)29-10-30-23(19)31)15-3-2-11-6-18(28-8-16(11)20(15)26)21(32)12-4-13(24)7-14(25)5-12/h2-10,21,32H,1H3,(H2,27,29,30).
What are the key properties of [7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol?
[7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol has a molecular weight of 435.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-8-fluoroisoquinolin-3-yl]-(3,5-difluorophenyl)methanol is sourced from PubChem (CID 134189441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).