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

C27H23F2N5 — CID 134189371

IUPAC7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(F)cc(C(C)c2cc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)c(F)c3cn2)c1
InChIInChI=1S/C27H23F2N5/c1-14-7-17(9-18(28)8-14)15(2)23-10-16-3-6-20(25(29)21(16)11-31-23)22-12-34(19-4-5-19)27-24(22)26(30)32-13-33-27/h3,6-13,15,19H,4-5H2,1-2H3,(H2,30,32,33)
InChIKeyOSHJNYMBIYLLED-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.30
Rot. Bonds4

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

7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189371) has the molecular formula C27H23F2N5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189371
Molecular FormulaC27H23F2N5
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(F)cc(C(C)c2cc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)c(F)c3cn2)c1
InChIInChI=1S/C27H23F2N5/c1-14-7-17(9-18(28)8-14)15(2)23-10-16-3-6-20(25(29)21(16)11-31-23)22-12-34(19-4-5-19)27-24(22)26(30)32-13-33-27/h3,6-13,15,19H,4-5H2,1-2H3,(H2,30,32,33)
InChIKeyOSHJNYMBIYLLED-UHFFFAOYSA-N
XLogP6.30
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134189371) is 7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc(F)cc(C(C)c2cc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)c(F)c3cn2)c1.
What is the InChIKey of 7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OSHJNYMBIYLLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5/c1-14-7-17(9-18(28)8-14)15(2)23-10-16-3-6-20(25(29)21(16)11-31-23)22-12-34(19-4-5-19)27-24(22)26(30)32-13-33-27/h3,6-13,15,19H,4-5H2,1-2H3,(H2,30,32,33).
What are the key properties of 7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 455.51 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).