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

C25H18F3N5 — CID 134189356

IUPAC7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4ccc(F)c(F)c4)ncc3c1F)cn2C1CC1
InChIInChI=1S/C25H18F3N5/c26-20-6-1-13(8-21(20)27)7-15-9-14-2-5-17(23(28)18(14)10-30-15)19-11-33(16-3-4-16)25-22(19)24(29)31-12-32-25/h1-2,5-6,8-12,16H,3-4,7H2,(H2,29,31,32)
InChIKeyCEVFBNREOJNULT-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.57
Rot. Bonds4

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

7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189356) has the molecular formula C25H18F3N5 and a molecular weight of 445.45 g/mol. Its IUPAC name is 7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189356
Molecular FormulaC25H18F3N5
Molecular Weight445.45 g/mol
Exact Mass445.15
IUPAC Name7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4ccc(F)c(F)c4)ncc3c1F)cn2C1CC1
InChIInChI=1S/C25H18F3N5/c26-20-6-1-13(8-21(20)27)7-15-9-14-2-5-17(23(28)18(14)10-30-15)19-11-33(16-3-4-16)25-22(19)24(29)31-12-32-25/h1-2,5-6,8-12,16H,3-4,7H2,(H2,29,31,32)
InChIKeyCEVFBNREOJNULT-UHFFFAOYSA-N
XLogP5.57
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.57
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-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134189356) is 7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3cc(Cc4ccc(F)c(F)c4)ncc3c1F)cn2C1CC1.
What is the InChIKey of 7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CEVFBNREOJNULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5/c26-20-6-1-13(8-21(20)27)7-15-9-14-2-5-17(23(28)18(14)10-30-15)19-11-33(16-3-4-16)25-22(19)24(29)31-12-32-25/h1-2,5-6,8-12,16H,3-4,7H2,(H2,29,31,32).
What are the key properties of 7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 445.45 g/mol, XLogP of 5.57, 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-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).