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

C28H25F3N6 — CID 134189414

IUPAC5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCC(n2cc(-c3ccc4cc(Cc5cc(F)cc(F)c5)ncc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H25F3N6/c1-36-6-4-21(5-7-36)37-14-24(25-27(32)34-15-35-28(25)37)22-3-2-17-11-20(33-13-23(17)26(22)31)10-16-8-18(29)12-19(30)9-16/h2-3,8-9,11-15,21H,4-7,10H2,1H3,(H2,32,34,35)
InChIKeyRJDIOZOHIJDGAE-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.50
Rot. Bonds4

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

5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189414) has the molecular formula C28H25F3N6 and a molecular weight of 502.54 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189414
Molecular FormulaC28H25F3N6
Molecular Weight502.54 g/mol
Exact Mass502.21
IUPAC Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCC(n2cc(-c3ccc4cc(Cc5cc(F)cc(F)c5)ncc4c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H25F3N6/c1-36-6-4-21(5-7-36)37-14-24(25-27(32)34-15-35-28(25)37)22-3-2-17-11-20(33-13-23(17)26(22)31)10-16-8-18(29)12-19(30)9-16/h2-3,8-9,11-15,21H,4-7,10H2,1H3,(H2,32,34,35)
InChIKeyRJDIOZOHIJDGAE-UHFFFAOYSA-N
XLogP5.50
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 134189414) is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is CN1CCC(n2cc(-c3ccc4cc(Cc5cc(F)cc(F)c5)ncc4c3F)c3c(N)ncnc32)CC1.
What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RJDIOZOHIJDGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6/c1-36-6-4-21(5-7-36)37-14-24(25-27(32)34-15-35-28(25)37)22-3-2-17-11-20(33-13-23(17)26(22)31)10-16-8-18(29)12-19(30)9-16/h2-3,8-9,11-15,21H,4-7,10H2,1H3,(H2,32,34,35).
What are the key properties of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 502.54 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).