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

C28H25F3N6O — CID 134189421

IUPAC5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2CCN1CCOCC1
InChIInChI=1S/C28H25F3N6O/c29-19-9-17(10-20(30)13-19)11-21-12-18-1-2-22(26(31)23(18)14-33-21)24-15-37(4-3-36-5-7-38-8-6-36)28-25(24)27(32)34-16-35-28/h1-2,9-10,12-16H,3-8,11H2,(H2,32,34,35)
InChIKeyZZJYMZWQQGKNKB-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.57
Rot. Bonds6

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

5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189421) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189421
Molecular FormulaC28H25F3N6O
Molecular Weight518.54 g/mol
Exact Mass518.20
IUPAC Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2CCN1CCOCC1
InChIInChI=1S/C28H25F3N6O/c29-19-9-17(10-20(30)13-19)11-21-12-18-1-2-22(26(31)23(18)14-33-21)24-15-37(4-3-36-5-7-38-8-6-36)28-25(24)27(32)34-16-35-28/h1-2,9-10,12-16H,3-8,11H2,(H2,32,34,35)
InChIKeyZZJYMZWQQGKNKB-UHFFFAOYSA-N
XLogP4.57
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 134189421) is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2CCN1CCOCC1.
What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZZJYMZWQQGKNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O/c29-19-9-17(10-20(30)13-19)11-21-12-18-1-2-22(26(31)23(18)14-33-21)24-15-37(4-3-36-5-7-38-8-6-36)28-25(24)27(32)34-16-35-28/h1-2,9-10,12-16H,3-8,11H2,(H2,32,34,35).
What are the key properties of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 518.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).