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

C22H36N6O3S — CID 18924939

IUPAC[4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCCSc1nc(NCCC(C)(C)C)c2nnn(C3CC(CO)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C22H36N6O3S/c1-7-10-32-20-24-18(23-9-8-21(2,3)4)15-19(25-20)28(27-26-15)14-11-13(12-29)16-17(14)31-22(5,6)30-16/h13-14,16-17,29H,7-12H2,1-6H3,(H,23,24,25)
InChIKeyRWXMWTXWHWQEDH-UHFFFAOYSA-N
MW464.64 g/mol
LogP3.64
Rot. Bonds8

About [4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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 18924939) has the molecular formula C22H36N6O3S and a molecular weight of 464.64 g/mol. Its IUPAC name is [4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID18924939
Molecular FormulaC22H36N6O3S
Molecular Weight464.64 g/mol
Exact Mass464.26
IUPAC Name[4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCCSc1nc(NCCC(C)(C)C)c2nnn(C3CC(CO)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C22H36N6O3S/c1-7-10-32-20-24-18(23-9-8-21(2,3)4)15-19(25-20)28(27-26-15)14-11-13(12-29)16-17(14)31-22(5,6)30-16/h13-14,16-17,29H,7-12H2,1-6H3,(H,23,24,25)
InChIKeyRWXMWTXWHWQEDH-UHFFFAOYSA-N
XLogP3.64
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 18924939) is [4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CCCSc1nc(NCCC(C)(C)C)c2nnn(C3CC(CO)C4OC(C)(C)OC43)c2n1.
What is the InChIKey of [4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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 RWXMWTXWHWQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O3S/c1-7-10-32-20-24-18(23-9-8-21(2,3)4)15-19(25-20)28(27-26-15)14-11-13(12-29)16-17(14)31-22(5,6)30-16/h13-14,16-17,29H,7-12H2,1-6H3,(H,23,24,25).
What are the key properties of [4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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 464.64 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[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 18924939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).