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

C25H20F3N5 — CID 134189394

IUPAC5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)n1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C25H20F3N5/c1-13(2)33-11-21(22-24(29)31-12-32-25(22)33)19-4-3-15-8-18(30-10-20(15)23(19)28)7-14-5-16(26)9-17(27)6-14/h3-6,8-13H,7H2,1-2H3,(H2,29,31,32)
InChIKeyRXUAJDAQEPAHDJ-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.82
Rot. Bonds4

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

5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189394) has the molecular formula C25H20F3N5 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189394
Molecular FormulaC25H20F3N5
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)n1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C25H20F3N5/c1-13(2)33-11-21(22-24(29)31-12-32-25(22)33)19-4-3-15-8-18(30-10-20(15)23(19)28)7-14-5-16(26)9-17(27)6-14/h3-6,8-13H,7H2,1-2H3,(H2,29,31,32)
InChIKeyRXUAJDAQEPAHDJ-UHFFFAOYSA-N
XLogP5.82
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 134189394) is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)n1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21.
What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RXUAJDAQEPAHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5/c1-13(2)33-11-21(22-24(29)31-12-32-25(22)33)19-4-3-15-8-18(30-10-20(15)23(19)28)7-14-5-16(26)9-17(27)6-14/h3-6,8-13H,7H2,1-2H3,(H2,29,31,32).
What are the key properties of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.46 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).