1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide

C20H27N7O4S — CID 90218738

IUPAC1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide
SMILESCOc1ncccc1Nc1ncc2[nH]c(=O)n(C3CCC(CS(=O)(=O)N(C)C)CC3)c2n1
InChIInChI=1S/C20H27N7O4S/c1-26(2)32(29,30)12-13-6-8-14(9-7-13)27-17-16(24-20(27)28)11-22-19(25-17)23-15-5-4-10-21-18(15)31-3/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,24,28)(H,22,23,25)
InChIKeyOQAYUELSVLRVIH-UHFFFAOYSA-N
MW461.55 g/mol
LogP1.89
Rot. Bonds7

About 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide

1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide (PubChem CID 90218738) has the molecular formula C20H27N7O4S and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide
PubChem CID90218738
Molecular FormulaC20H27N7O4S
Molecular Weight461.55 g/mol
Exact Mass461.18
IUPAC Name1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide
SMILESCOc1ncccc1Nc1ncc2[nH]c(=O)n(C3CCC(CS(=O)(=O)N(C)C)CC3)c2n1
InChIInChI=1S/C20H27N7O4S/c1-26(2)32(29,30)12-13-6-8-14(9-7-13)27-17-16(24-20(27)28)11-22-19(25-17)23-15-5-4-10-21-18(15)31-3/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,24,28)(H,22,23,25)
InChIKeyOQAYUELSVLRVIH-UHFFFAOYSA-N
XLogP1.89
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide with MolForge

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Related Compounds

2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
CID 11695850
N-[3-[7-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)amino]-8-oxopurin-9-yl]phenyl]prop-2-enamide
CID 77844121
N-[2-[[5-chloro-2-[(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 145980348
N-[2-[[5-chloro-2-[(2-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 145987672
N-[2-[[5-chloro-2-[[6-(diethylamino)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 145989199
N-[5-[2-(4-ethyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide
CID 60141474
N-[5-[2-(4-ethyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-methoxy-3-pyridinyl]ethanesulfonamide
CID 60141479
6-amino-2-butoxy-9-[[6-[4-[(oxetan-3-ylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702396
6-amino-2-butoxy-9-((6-(4-(((2-methoxyethyl)amino)methyl)phenoxy)pyridin-3-yl)methyl)-9H-purin-8-ol
CID 154702397
6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702404
US20240025922, Example 160
CID 170324477
2-[(5-fluoro-2-methoxy-3-pyridinyl)amino]-9-(oxan-4-yl)-7H-purin-8-one
CID 71061880

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide (CID 90218738) is 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide is COc1ncccc1Nc1ncc2[nH]c(=O)n(C3CCC(CS(=O)(=O)N(C)C)CC3)c2n1.
What is the InChIKey of 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is OQAYUELSVLRVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4S/c1-26(2)32(29,30)12-13-6-8-14(9-7-13)27-17-16(24-20(27)28)11-22-19(25-17)23-15-5-4-10-21-18(15)31-3/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,24,28)(H,22,23,25).
What are the key properties of 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 461.55 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 90218738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).