2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide

C20H27N7O4S — CID 123432123

IUPAC2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide
SMILESCOc1ncccc1Nc1ncc2[nH]c(=O)n(C3CCC(C(C)(C)S(N)(=O)=O)CC3)c2n1
InChIInChI=1S/C20H27N7O4S/c1-20(2,32(21,29)30)12-6-8-13(9-7-12)27-16-15(25-19(27)28)11-23-18(26-16)24-14-5-4-10-22-17(14)31-3/h4-5,10-13H,6-9H2,1-3H3,(H,25,28)(H2,21,29,30)(H,23,24,26)
InChIKeyYMZRIJZHLJEYEY-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.07
Rot. Bonds6

About 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide

2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide (PubChem CID 123432123) has the molecular formula C20H27N7O4S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide
PubChem CID123432123
Molecular FormulaC20H27N7O4S
Molecular Weight461.55 g/mol
Exact Mass461.18
IUPAC Name2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide
SMILESCOc1ncccc1Nc1ncc2[nH]c(=O)n(C3CCC(C(C)(C)S(N)(=O)=O)CC3)c2n1
InChIInChI=1S/C20H27N7O4S/c1-20(2,32(21,29)30)12-6-8-13(9-7-12)27-16-15(25-19(27)28)11-23-18(26-16)24-14-5-4-10-22-17(14)31-3/h4-5,10-13H,6-9H2,1-3H3,(H,25,28)(H2,21,29,30)(H,23,24,26)
InChIKeyYMZRIJZHLJEYEY-UHFFFAOYSA-N
XLogP2.07
TPSA157.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide (CID 123432123) is 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide is COc1ncccc1Nc1ncc2[nH]c(=O)n(C3CCC(C(C)(C)S(N)(=O)=O)CC3)c2n1.
What is the InChIKey of 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is YMZRIJZHLJEYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4S/c1-20(2,32(21,29)30)12-6-8-13(9-7-12)27-16-15(25-19(27)28)11-23-18(26-16)24-14-5-4-10-22-17(14)31-3/h4-5,10-13H,6-9H2,1-3H3,(H,25,28)(H2,21,29,30)(H,23,24,26).
What are the key properties of 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide?
2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 461.55 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 123432123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).