3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane

C24H22FN5OS — CID 162094545

IUPAC3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(F)c34)n(-c3ccccc3)c(=O)c12.S
InChIInChI=1S/C24H20FN5O.H2S/c1-14-7-6-8-16-11-19(30(24(31)20(14)16)17-9-4-3-5-10-17)15(2)29-23-21-18(25)12-26-22(21)27-13-28-23;/h3-13,15H,1-2H3,(H2,26,27,28,29);1H2/t15-;/m0./s1
InChIKeyZEBJHCNRYDQLRN-RSAXXLAASA-N
MW447.54 g/mol
LogP5.00
Rot. Bonds4

About 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane

3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane (PubChem CID 162094545) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane.

Molecular Properties

Compound Name3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
PubChem CID162094545
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(F)c34)n(-c3ccccc3)c(=O)c12.S
InChIInChI=1S/C24H20FN5O.H2S/c1-14-7-6-8-16-11-19(30(24(31)20(14)16)17-9-4-3-5-10-17)15(2)29-23-21-18(25)12-26-22(21)27-13-28-23;/h3-13,15H,1-2H3,(H2,26,27,28,29);1H2/t15-;/m0./s1
InChIKeyZEBJHCNRYDQLRN-RSAXXLAASA-N
XLogP5.00
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
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-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 123438734
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680
3-chloro-7-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-6-phenylimidazo[1,2-c]pyrimidin-5-one
CID 90064275
2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one
CID 126756048
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427672
3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 77436721
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 122667513

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
The IUPAC name of 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane (CID 162094545) is 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane.
What is the SMILES notation for 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
The canonical SMILES for 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane is Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(F)c34)n(-c3ccccc3)c(=O)c12.S.
What is the InChIKey of 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
The InChIKey is ZEBJHCNRYDQLRN-RSAXXLAASA-N. The full InChI is InChI=1S/C24H20FN5O.H2S/c1-14-7-6-8-16-11-19(30(24(31)20(14)16)17-9-4-3-5-10-17)15(2)29-23-21-18(25)12-26-22(21)27-13-28-23;/h3-13,15H,1-2H3,(H2,26,27,28,29);1H2/t15-;/m0./s1.
What are the key properties of 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane has a molecular weight of 447.54 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane is sourced from PubChem (CID 162094545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).