[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C24H30N4O6S — CID 58570211

IUPAC[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCc1cc2cc(-c3c(C)nc(S(C)(=O)=O)nc3N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc2cn1
InChIInChI=1S/C24H30N4O6S/c1-6-15-7-13-9-17(32-18(13)10-25-15)19-12(2)26-23(35(5,30)31)28-22(19)27-16-8-14(11-29)20-21(16)34-24(3,4)33-20/h7,9-10,14,16,20-21,29H,6,8,11H2,1-5H3,(H,26,27,28)/t14-,16-,20-,21+/m1/s1
InChIKeyGILKHYGQFNQRMK-XQJRBRMLSA-N
MW502.59 g/mol
LogP2.87
Rot. Bonds6

About [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 58570211) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID58570211
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCc1cc2cc(-c3c(C)nc(S(C)(=O)=O)nc3N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc2cn1
InChIInChI=1S/C24H30N4O6S/c1-6-15-7-13-9-17(32-18(13)10-25-15)19-12(2)26-23(35(5,30)31)28-22(19)27-16-8-14(11-29)20-21(16)34-24(3,4)33-20/h7,9-10,14,16,20-21,29H,6,8,11H2,1-5H3,(H,26,27,28)/t14-,16-,20-,21+/m1/s1
InChIKeyGILKHYGQFNQRMK-XQJRBRMLSA-N
XLogP2.87
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-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 [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 58570211) is [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CCc1cc2cc(-c3c(C)nc(S(C)(=O)=O)nc3N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc2cn1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is GILKHYGQFNQRMK-XQJRBRMLSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-6-15-7-13-9-17(32-18(13)10-25-15)19-12(2)26-23(35(5,30)31)28-22(19)27-16-8-14(11-29)20-21(16)34-24(3,4)33-20/h7,9-10,14,16,20-21,29H,6,8,11H2,1-5H3,(H,26,27,28)/t14-,16-,20-,21+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 502.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 58570211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).