2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol

C23H21FN6O — CID 149417597

IUPAC2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol
SMILESCc1cccc2c1C(O)N(c1cccc(F)c1)C(C(C)Nc1ncnc3nc[nH]c13)=C2
InChIInChI=1S/C23H21FN6O/c1-13-5-3-6-15-9-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-8-4-7-16(24)10-17/h3-12,14,23,31H,1-2H3,(H2,25,26,27,28,29)
InChIKeyYSMLJEOZCZTRBW-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.15
Rot. Bonds4

About 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol

2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol (PubChem CID 149417597) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol
PubChem CID149417597
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol
SMILESCc1cccc2c1C(O)N(c1cccc(F)c1)C(C(C)Nc1ncnc3nc[nH]c13)=C2
InChIInChI=1S/C23H21FN6O/c1-13-5-3-6-15-9-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-8-4-7-16(24)10-17/h3-12,14,23,31H,1-2H3,(H2,25,26,27,28,29)
InChIKeyYSMLJEOZCZTRBW-UHFFFAOYSA-N
XLogP4.15
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde
CID 174676117
N-[1-[1-(3-fluorophenyl)-3-methylindol-2-yl]ethyl]-7H-purin-6-amine
CID 54767321
N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
CID 54767317
N-[1-[3-(4-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine
CID 71550309
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73053371
N-[1-[3-(3-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-2-yl]ethyl]-7H-purin-6-amine
CID 53303512
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 53235314
N-[1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 67511145

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol?
The IUPAC name of 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol (CID 149417597) is 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol.
What is the SMILES notation for 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol?
The canonical SMILES for 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol is Cc1cccc2c1C(O)N(c1cccc(F)c1)C(C(C)Nc1ncnc3nc[nH]c13)=C2.
What is the InChIKey of 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol?
The InChIKey is YSMLJEOZCZTRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-13-5-3-6-15-9-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-8-4-7-16(24)10-17/h3-12,14,23,31H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol?
2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol has a molecular weight of 416.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol is sourced from PubChem (CID 149417597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).