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

C21H33N7O3S — CID 20690464

IUPAC(3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCCCSc1nc(NC(C)CCC)c2nnn([C@@H]3C[C@H](C(N)=O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C21H33N7O3S/c1-6-8-11(3)23-18-14-19(25-20(24-18)32-9-7-2)28(27-26-14)13-10-12(17(22)29)15-16(13)31-21(4,5)30-15/h11-13,15-16H,6-10H2,1-5H3,(H2,22,29)(H,23,24,25)/t11?,12-,13+,15+,16-/m0/s1
InChIKeyWOXAGQFYNSTZFO-DMOAEUIVSA-N
MW463.61 g/mol
LogP2.89
Rot. Bonds9

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

(3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (PubChem CID 20690464) has the molecular formula C21H33N7O3S and a molecular weight of 463.61 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
PubChem CID20690464
Molecular FormulaC21H33N7O3S
Molecular Weight463.61 g/mol
Exact Mass463.24
IUPAC Name(3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCCCSc1nc(NC(C)CCC)c2nnn([C@@H]3C[C@H](C(N)=O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C21H33N7O3S/c1-6-8-11(3)23-18-14-19(25-20(24-18)32-9-7-2)28(27-26-14)13-10-12(17(22)29)15-16(13)31-21(4,5)30-15/h11-13,15-16H,6-10H2,1-5H3,(H2,22,29)(H,23,24,25)/t11?,12-,13+,15+,16-/m0/s1
InChIKeyWOXAGQFYNSTZFO-DMOAEUIVSA-N
XLogP2.89
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-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)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (CID 20690464) is (3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is CCCSc1nc(NC(C)CCC)c2nnn([C@@H]3C[C@H](C(N)=O)[C@H]4OC(C)(C)O[C@H]43)c2n1.
What is the InChIKey of (3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The InChIKey is WOXAGQFYNSTZFO-DMOAEUIVSA-N. The full InChI is InChI=1S/C21H33N7O3S/c1-6-8-11(3)23-18-14-19(25-20(24-18)32-9-7-2)28(27-26-14)13-10-12(17(22)29)15-16(13)31-21(4,5)30-15/h11-13,15-16H,6-10H2,1-5H3,(H2,22,29)(H,23,24,25)/t11?,12-,13+,15+,16-/m0/s1.
What are the key properties of (3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
(3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-2,2-dimethyl-4-[7-(pentan-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 20690464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).