2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C28H23FN8O2 — CID 139529651

IUPAC2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCn1cc(-c2nc3nc(N)nc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)c3[nH]2)cn1
InChIInChI=1S/C28H23FN8O2/c1-36-12-17(11-31-36)25-32-24-23(33-28(30)35-26(24)34-25)18-3-2-4-21(19(18)13-38)37-8-7-15-9-16(14-5-6-14)10-20(29)22(15)27(37)39/h2-4,7-12,14,38H,5-6,13H2,1H3,(H3,30,32,33,34,35)
InChIKeyCDEDWMZXYRVPEV-UHFFFAOYSA-N
MW522.54 g/mol
LogP3.82
Rot. Bonds5

About 2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529651) has the molecular formula C28H23FN8O2 and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID139529651
Molecular FormulaC28H23FN8O2
Molecular Weight522.54 g/mol
Exact Mass522.19
IUPAC Name2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCn1cc(-c2nc3nc(N)nc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)c3[nH]2)cn1
InChIInChI=1S/C28H23FN8O2/c1-36-12-17(11-31-36)25-32-24-23(33-28(30)35-26(24)34-25)18-3-2-4-21(19(18)13-38)37-8-7-15-9-16(14-5-6-14)10-20(29)22(15)27(37)39/h2-4,7-12,14,38H,5-6,13H2,1H3,(H3,30,32,33,34,35)
InChIKeyCDEDWMZXYRVPEV-UHFFFAOYSA-N
XLogP3.82
TPSA140.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529651) is 2-[3-[2-amino-8-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Cn1cc(-c2nc3nc(N)nc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)c3[nH]2)cn1.
What is the InChIKey of 2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is CDEDWMZXYRVPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O2/c1-36-12-17(11-31-36)25-32-24-23(33-28(30)35-26(24)34-25)18-3-2-4-21(19(18)13-38)37-8-7-15-9-16(14-5-6-14)10-20(29)22(15)27(37)39/h2-4,7-12,14,38H,5-6,13H2,1H3,(H3,30,32,33,34,35).
What are the key properties of 2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 522.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-8-(1-methylpyrazol-4-yl)-7H-purin-6-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).