3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane

C23H21FN6OS — CID 159142038

IUPAC3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
SMILESCc1cccc2cc([C@H](C)Nc3nc(F)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.S
InChIInChI=1S/C23H19FN6O.H2S/c1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21;/h3-12,14H,1-2H3,(H2,25,26,27,28,29);1H2/t14-;/m0./s1
InChIKeyKIFBFXQSOZHMKM-UQKRIMTDSA-N
MW448.53 g/mol
LogP4.39
Rot. Bonds4

About 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane

3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane (PubChem CID 159142038) has the molecular formula C23H21FN6OS and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane.

Molecular Properties

Compound Name3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
PubChem CID159142038
Molecular FormulaC23H21FN6OS
Molecular Weight448.53 g/mol
Exact Mass448.15
IUPAC Name3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
SMILESCc1cccc2cc([C@H](C)Nc3nc(F)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.S
InChIInChI=1S/C23H19FN6O.H2S/c1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21;/h3-12,14H,1-2H3,(H2,25,26,27,28,29);1H2/t14-;/m0./s1
InChIKeyKIFBFXQSOZHMKM-UQKRIMTDSA-N
XLogP4.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane
CID 158980434
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 122667513
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 54673225
8-ethenyl-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615528
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615541
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 11611303
2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
CID 77153722

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
The IUPAC name of 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane (CID 159142038) is 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane.
What is the SMILES notation for 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
The canonical SMILES for 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane is Cc1cccc2cc([C@H](C)Nc3nc(F)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.S.
What is the InChIKey of 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
The InChIKey is KIFBFXQSOZHMKM-UQKRIMTDSA-N. The full InChI is InChI=1S/C23H19FN6O.H2S/c1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21;/h3-12,14H,1-2H3,(H2,25,26,27,28,29);1H2/t14-;/m0./s1.
What are the key properties of 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane has a molecular weight of 448.53 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane is sourced from PubChem (CID 159142038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).