2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C29H22FN7O2 — CID 139529621

IUPAC2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2[nH]c(-c3cccnc3)nc2n1
InChIInChI=1S/C29H22FN7O2/c30-21-12-18(15-6-7-15)11-16-8-10-37(28(39)23(16)21)22-5-1-4-19(20(22)14-38)24-25-27(36-29(31)34-24)35-26(33-25)17-3-2-9-32-13-17/h1-5,8-13,15,38H,6-7,14H2,(H3,31,33,34,35,36)
InChIKeyNJKMLAJLPTUVRO-UHFFFAOYSA-N
MW519.54 g/mol
LogP4.48
Rot. Bonds5

About 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529621) has the molecular formula C29H22FN7O2 and a molecular weight of 519.54 g/mol. Its IUPAC name is 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID139529621
Molecular FormulaC29H22FN7O2
Molecular Weight519.54 g/mol
Exact Mass519.18
IUPAC Name2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESNc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2[nH]c(-c3cccnc3)nc2n1
InChIInChI=1S/C29H22FN7O2/c30-21-12-18(15-6-7-15)11-16-8-10-37(28(39)23(16)21)22-5-1-4-19(20(22)14-38)24-25-27(36-29(31)34-24)35-26(33-25)17-3-2-9-32-13-17/h1-5,8-13,15,38H,6-7,14H2,(H3,31,33,34,35,36)
InChIKeyNJKMLAJLPTUVRO-UHFFFAOYSA-N
XLogP4.48
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529621) is 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2[nH]c(-c3cccnc3)nc2n1.
What is the InChIKey of 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is NJKMLAJLPTUVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN7O2/c30-21-12-18(15-6-7-15)11-16-8-10-37(28(39)23(16)21)22-5-1-4-19(20(22)14-38)24-25-27(36-29(31)34-24)35-26(33-25)17-3-2-9-32-13-17/h1-5,8-13,15,38H,6-7,14H2,(H3,31,33,34,35,36).
What are the key properties of 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 519.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).