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

C25H16F5N5 — CID 134189355

IUPAC7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1CC1(F)F
InChIInChI=1S/C25H16F5N5/c26-14-3-12(4-15(27)7-14)5-16-6-13-1-2-17(22(28)18(13)9-32-16)19-10-35(20-8-25(20,29)30)24-21(19)23(31)33-11-34-24/h1-4,6-7,9-11,20H,5,8H2,(H2,31,33,34)
InChIKeyTWDIHSIGMUIUDJ-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.82
Rot. Bonds4

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

7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189355) has the molecular formula C25H16F5N5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189355
Molecular FormulaC25H16F5N5
Molecular Weight481.43 g/mol
Exact Mass481.13
IUPAC Name7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1CC1(F)F
InChIInChI=1S/C25H16F5N5/c26-14-3-12(4-15(27)7-14)5-16-6-13-1-2-17(22(28)18(13)9-32-16)19-10-35(20-8-25(20,29)30)24-21(19)23(31)33-11-34-24/h1-4,6-7,9-11,20H,5,8H2,(H2,31,33,34)
InChIKeyTWDIHSIGMUIUDJ-UHFFFAOYSA-N
XLogP5.82
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134189355) is 7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1CC1(F)F.
What is the InChIKey of 7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is TWDIHSIGMUIUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N5/c26-14-3-12(4-15(27)7-14)5-16-6-13-1-2-17(22(28)18(13)9-32-16)19-10-35(20-8-25(20,29)30)24-21(19)23(31)33-11-34-24/h1-4,6-7,9-11,20H,5,8H2,(H2,31,33,34).
What are the key properties of 7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 481.43 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 7-(2,2-difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).