2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide

C21H28N6O3S — CID 155538217

IUPAC2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2ncc3c(Oc4ccccc4)n[nH]c3n2)CC1
InChIInChI=1S/C21H28N6O3S/c1-14(2)13-31(28,29)27-16-10-8-15(9-11-16)23-21-22-12-18-19(24-21)25-26-20(18)30-17-6-4-3-5-7-17/h3-7,12,14-16,27H,8-11,13H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyRSZGNYLFDBYFMJ-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.44
Rot. Bonds8

About 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide

2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (PubChem CID 155538217) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
PubChem CID155538217
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2ncc3c(Oc4ccccc4)n[nH]c3n2)CC1
InChIInChI=1S/C21H28N6O3S/c1-14(2)13-31(28,29)27-16-10-8-15(9-11-16)23-21-22-12-18-19(24-21)25-26-20(18)30-17-6-4-3-5-7-17/h3-7,12,14-16,27H,8-11,13H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyRSZGNYLFDBYFMJ-UHFFFAOYSA-N
XLogP3.44
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (CID 155538217) is 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is CC(C)CS(=O)(=O)NC1CCC(Nc2ncc3c(Oc4ccccc4)n[nH]c3n2)CC1.
What is the InChIKey of 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The InChIKey is RSZGNYLFDBYFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-14(2)13-31(28,29)27-16-10-8-15(9-11-16)23-21-22-12-18-19(24-21)25-26-20(18)30-17-6-4-3-5-7-17/h3-7,12,14-16,27H,8-11,13H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide has a molecular weight of 444.56 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 155538217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).