N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine

C28H36F2N6O5S — CID 123467566

About N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine

N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 123467566) has the molecular formula C28H36F2N6O5S and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 123467566
• Molecular Formula: C28H36F2N6O5S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.24
• IUPAC Name: N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
• SMILES: CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC(OC)OC)C4OC(C)(C)OC43)c2n1
• InChI: InChI=1S/C28H36F2N6O5S/c1-6-9-42-27-32-25(31-18-11-15(18)14-7-8-16(29)17(30)10-14)22-26(33-27)36(35-34-22)19-12-20(39-13-21(37-4)38-5)24-23(19)40-28(2,3)41-24/h7-8,10,15,18-21,23-24H,6,9,11-13H2,1-5H3,(H,31,32,33)
• InChIKey: VJFYJZBIGZLREQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (CID 123467566) is N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC(OC)OC)C4OC(C)(C)OC43)c2n1.

What is the InChIKey of N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is VJFYJZBIGZLREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O5S/c1-6-9-42-27-32-25(31-18-11-15(18)14-7-8-16(29)17(30)10-14)22-26(33-27)36(35-34-22)19-12-20(39-13-21(37-4)38-5)24-23(19)40-28(2,3)41-24/h7-8,10,15,18-21,23-24H,6,9,11-13H2,1-5H3,(H,31,32,33).

What are the key properties of N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?

N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 606.70 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 123467566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).