[4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C20H32N6O5S — CID 21190518

IUPAC[4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCCCNc1nc(S(=O)(=O)CCC)nc2c1nnn2C1CC(CO)C2OC(C)(C)OC21
InChIInChI=1S/C20H32N6O5S/c1-5-7-8-21-17-14-18(23-19(22-17)32(28,29)9-6-2)26(25-24-14)13-10-12(11-27)15-16(13)31-20(3,4)30-15/h12-13,15-16,27H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyDPRBUKCXSQTYBG-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.69
Rot. Bonds9

About [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 21190518) has the molecular formula C20H32N6O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID21190518
Molecular FormulaC20H32N6O5S
Molecular Weight468.58 g/mol
Exact Mass468.22
IUPAC Name[4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCCCNc1nc(S(=O)(=O)CCC)nc2c1nnn2C1CC(CO)C2OC(C)(C)OC21
InChIInChI=1S/C20H32N6O5S/c1-5-7-8-21-17-14-18(23-19(22-17)32(28,29)9-6-2)26(25-24-14)13-10-12(11-27)15-16(13)31-20(3,4)30-15/h12-13,15-16,27H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyDPRBUKCXSQTYBG-UHFFFAOYSA-N
XLogP1.69
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 21190518) is [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CCCCNc1nc(S(=O)(=O)CCC)nc2c1nnn2C1CC(CO)C2OC(C)(C)OC21.
What is the InChIKey of [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is DPRBUKCXSQTYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O5S/c1-5-7-8-21-17-14-18(23-19(22-17)32(28,29)9-6-2)26(25-24-14)13-10-12(11-27)15-16(13)31-20(3,4)30-15/h12-13,15-16,27H,5-11H2,1-4H3,(H,21,22,23).
What are the key properties of [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 468.58 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 21190518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).