8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane

C24H23N5OS — CID 159553330

IUPAC8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12.S
InChIInChI=1S/C24H21N5O.H2S/c1-15-7-6-8-17-13-20(29(24(30)21(15)17)18-9-4-3-5-10-18)16(2)28-23-19-11-12-25-22(19)26-14-27-23;/h3-14,16H,1-2H3,(H2,25,26,27,28);1H2/t16-;/m0./s1
InChIKeyMFRGBKKAVMNTDD-NTISSMGPSA-N
MW429.55 g/mol
LogP4.86
Rot. Bonds4

About 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane

8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane (PubChem CID 159553330) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane.

Molecular Properties

Compound Name8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
PubChem CID159553330
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12.S
InChIInChI=1S/C24H21N5O.H2S/c1-15-7-6-8-17-13-20(29(24(30)21(15)17)18-9-4-3-5-10-18)16(2)28-23-19-11-12-25-22(19)26-14-27-23;/h3-14,16H,1-2H3,(H2,25,26,27,28);1H2/t16-;/m0./s1
InChIKeyMFRGBKKAVMNTDD-NTISSMGPSA-N
XLogP4.86
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 144620577
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
4-[1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 123438734
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
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-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008898
3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 118165975
4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide
CID 155756874
3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008798
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one
CID 126756048

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane?
The IUPAC name of 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane (CID 159553330) is 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane.
What is the SMILES notation for 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane?
The canonical SMILES for 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane is Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12.S.
What is the InChIKey of 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane?
The InChIKey is MFRGBKKAVMNTDD-NTISSMGPSA-N. The full InChI is InChI=1S/C24H21N5O.H2S/c1-15-7-6-8-17-13-20(29(24(30)21(15)17)18-9-4-3-5-10-18)16(2)28-23-19-11-12-25-22(19)26-14-27-23;/h3-14,16H,1-2H3,(H2,25,26,27,28);1H2/t16-;/m0./s1.
What are the key properties of 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane?
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane has a molecular weight of 429.55 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane is sourced from PubChem (CID 159553330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).