7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H20F3N5 — CID 139385876

IUPAC7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1CCC1
InChIInChI=1S/C26H20F3N5/c27-16-6-14(7-17(28)10-16)8-18-9-15-4-5-20(24(29)21(15)11-31-18)22-12-34(19-2-1-3-19)26-23(22)25(30)32-13-33-26/h4-7,9-13,19H,1-3,8H2,(H2,30,32,33)
InChIKeyMXPIVTOEOMESPQ-UHFFFAOYSA-N
MW459.48 g/mol
LogP5.96
Rot. Bonds4

About 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139385876) has the molecular formula C26H20F3N5 and a molecular weight of 459.48 g/mol. Its IUPAC name is 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139385876
Molecular FormulaC26H20F3N5
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1CCC1
InChIInChI=1S/C26H20F3N5/c27-16-6-14(7-17(28)10-16)8-18-9-15-4-5-20(24(29)21(15)11-31-18)22-12-34(19-2-1-3-19)26-23(22)25(30)32-13-33-26/h4-7,9-13,19H,1-3,8H2,(H2,30,32,33)
InChIKeyMXPIVTOEOMESPQ-UHFFFAOYSA-N
XLogP5.96
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 139385876) is 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1CCC1.
What is the InChIKey of 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MXPIVTOEOMESPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5/c27-16-6-14(7-17(28)10-16)8-18-9-15-4-5-20(24(29)21(15)11-31-18)22-12-34(19-2-1-3-19)26-23(22)25(30)32-13-33-26/h4-7,9-13,19H,1-3,8H2,(H2,30,32,33).
What are the key properties of 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 459.48 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139385876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).