7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H20F3N5 — CID 139368458

IUPAC7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(c1cc(F)cc(F)c1)c1cc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)c(F)c2cn1
InChIInChI=1S/C26H20F3N5/c1-13(15-6-16(27)9-17(28)7-15)22-8-14-2-5-19(24(29)20(14)10-31-22)21-11-34(18-3-4-18)26-23(21)25(30)32-12-33-26/h2,5-13,18H,3-4H2,1H3,(H2,30,32,33)
InChIKeyWFVAFJDFHLBNEU-UHFFFAOYSA-N
MW459.48 g/mol
LogP6.13
Rot. Bonds4

About 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139368458) has the molecular formula C26H20F3N5 and a molecular weight of 459.48 g/mol. Its IUPAC name is 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139368458
Molecular FormulaC26H20F3N5
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(c1cc(F)cc(F)c1)c1cc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)c(F)c2cn1
InChIInChI=1S/C26H20F3N5/c1-13(15-6-16(27)9-17(28)7-15)22-8-14-2-5-19(24(29)20(14)10-31-22)21-11-34(18-3-4-18)26-23(21)25(30)32-12-33-26/h2,5-13,18H,3-4H2,1H3,(H2,30,32,33)
InChIKeyWFVAFJDFHLBNEU-UHFFFAOYSA-N
XLogP6.13
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 ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 139368458) is 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(c1cc(F)cc(F)c1)c1cc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)c(F)c2cn1.
What is the InChIKey of 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WFVAFJDFHLBNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5/c1-13(15-6-16(27)9-17(28)7-15)22-8-14-2-5-19(24(29)20(14)10-31-22)21-11-34(18-3-4-18)26-23(21)25(30)32-12-33-26/h2,5-13,18H,3-4H2,1H3,(H2,30,32,33).
What are the key properties of 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 459.48 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-5-[3-[1-(3,5-difluorophenyl)ethyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139368458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).