8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione

C17H19N5O4S — CID 146283013

IUPAC8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(Cc2cccnc2)c1=O
InChIInChI=1S/C17H19N5O4S/c1-20-13-14(19-16(20)27(25,26)10-11-5-6-11)22(17(24)21(2)15(13)23)9-12-4-3-7-18-8-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyZTFMSVVFOWMLFX-UHFFFAOYSA-N
MW389.44 g/mol
LogP0.06
Rot. Bonds5

About 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione

8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione (PubChem CID 146283013) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione
PubChem CID146283013
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(Cc2cccnc2)c1=O
InChIInChI=1S/C17H19N5O4S/c1-20-13-14(19-16(20)27(25,26)10-11-5-6-11)22(17(24)21(2)15(13)23)9-12-4-3-7-18-8-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyZTFMSVVFOWMLFX-UHFFFAOYSA-N
XLogP0.06
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-(cyclopropanecarbonylamino)-4-[3-[8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-2,6-dioxopurin-3-yl]prop-1-ynyl]-2-pyridinyl]cyclopropanecarboxamide
CID 168782532
6-methyl-3-(2-piperidin-1-ylethylamino)-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307821
3-(3-aminopropoxy)-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307263
1-methyl-7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011136
8-(2-hydroxyethylsulfonyl)-3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethylpurine-2,6-dione
CID 146283118
6-methyl-3-(2-morpholin-4-ylethoxy)-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307437
1,3,4-trimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)pyrimidine-5-sulfonamide
CID 7475220
1-[(4-aminocyclohexyl)methyl]-3-(pyridin-3-ylmethyl)benzimidazol-2-one
CID 146172580
2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 3792828
methyl 1-methyl-2,4-dioxo-3-(pyridin-3-ylmethyl)quinazoline-6-carboxylate
CID 174470959
6-methyl-8-(pyridin-3-ylmethyl)-3-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307946
1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
CID 860298

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione (CID 146283013) is 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(Cc2cccnc2)c1=O.
What is the InChIKey of 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione?
The InChIKey is ZTFMSVVFOWMLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-20-13-14(19-16(20)27(25,26)10-11-5-6-11)22(17(24)21(2)15(13)23)9-12-4-3-7-18-8-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione?
8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione has a molecular weight of 389.44 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 146283013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).