(3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

C23H35F2N7O4S — CID 20690457

IUPAC(3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)NCC(F)(F)CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H35F2N7O4S/c1-5-7-8-26-18-15-19(29-21(28-18)37-9-6-2)32(31-30-15)14-10-13(16-17(14)36-22(3,4)35-16)20(34)27-11-23(24,25)12-33/h13-14,16-17,33H,5-12H2,1-4H3,(H,27,34)(H,26,28,29)/t13-,14+,16+,17-/m0/s1
InChIKeyICAJDABBRUIJNB-ABFRBSLYSA-N
MW543.64 g/mol
LogP2.76
Rot. Bonds12

About (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

(3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (PubChem CID 20690457) has the molecular formula C23H35F2N7O4S and a molecular weight of 543.64 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
PubChem CID20690457
Molecular FormulaC23H35F2N7O4S
Molecular Weight543.64 g/mol
Exact Mass543.24
IUPAC Name(3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)NCC(F)(F)CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H35F2N7O4S/c1-5-7-8-26-18-15-19(29-21(28-18)37-9-6-2)32(31-30-15)14-10-13(16-17(14)36-22(3,4)35-16)20(34)27-11-23(24,25)12-33/h13-14,16-17,33H,5-12H2,1-4H3,(H,27,34)(H,26,28,29)/t13-,14+,16+,17-/m0/s1
InChIKeyICAJDABBRUIJNB-ABFRBSLYSA-N
XLogP2.76
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (CID 20690457) is (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)NCC(F)(F)CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The InChIKey is ICAJDABBRUIJNB-ABFRBSLYSA-N. The full InChI is InChI=1S/C23H35F2N7O4S/c1-5-7-8-26-18-15-19(29-21(28-18)37-9-6-2)32(31-30-15)14-10-13(16-17(14)36-22(3,4)35-16)20(34)27-11-23(24,25)12-33/h13-14,16-17,33H,5-12H2,1-4H3,(H,27,34)(H,26,28,29)/t13-,14+,16+,17-/m0/s1.
What are the key properties of (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
(3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-4-[7-(butylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-N-(2,2-difluoro-3-hydroxypropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 20690457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).