6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C33H40N6O5S — CID 86757047

IUPAC6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(N(Cc2ccc(OC)cc2OC)C2CC2c2ccccc2)c2nnn(C3CC(O)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C33H40N6O5S/c1-6-14-45-32-34-30(27-31(35-32)39(37-36-27)24-17-25(40)29-28(24)43-33(2,3)44-29)38(23-16-22(23)19-10-8-7-9-11-19)18-20-12-13-21(41-4)15-26(20)42-5/h7-13,15,22-25,28-29,40H,6,14,16-18H2,1-5H3
InChIKeyZBLSMXFTXVOMEX-UHFFFAOYSA-N
MW632.79 g/mol
LogP5.13
Rot. Bonds11

About 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 86757047) has the molecular formula C33H40N6O5S and a molecular weight of 632.79 g/mol. Its IUPAC name is 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID86757047
Molecular FormulaC33H40N6O5S
Molecular Weight632.79 g/mol
Exact Mass632.28
IUPAC Name6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(N(Cc2ccc(OC)cc2OC)C2CC2c2ccccc2)c2nnn(C3CC(O)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C33H40N6O5S/c1-6-14-45-32-34-30(27-31(35-32)39(37-36-27)24-17-25(40)29-28(24)43-33(2,3)44-29)38(23-16-22(23)19-10-8-7-9-11-19)18-20-12-13-21(41-4)15-26(20)42-5/h7-13,15,22-25,28-29,40H,6,14,16-18H2,1-5H3
InChIKeyZBLSMXFTXVOMEX-UHFFFAOYSA-N
XLogP5.13
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 86757047) is 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CCCSc1nc(N(Cc2ccc(OC)cc2OC)C2CC2c2ccccc2)c2nnn(C3CC(O)C4OC(C)(C)OC43)c2n1.
What is the InChIKey of 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is ZBLSMXFTXVOMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O5S/c1-6-14-45-32-34-30(27-31(35-32)39(37-36-27)24-17-25(40)29-28(24)43-33(2,3)44-29)38(23-16-22(23)19-10-8-7-9-11-19)18-20-12-13-21(41-4)15-26(20)42-5/h7-13,15,22-25,28-29,40H,6,14,16-18H2,1-5H3.
What are the key properties of 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 632.79 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(2,4-dimethoxyphenyl)methyl-(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 86757047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).