[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C23H30N4O4S2 — CID 70643839

IUPAC[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESC=C(Nc1ccccc1S)c1c(C)nc(S(C)=O)nc1N[C@@H]1C[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H30N4O4S2/c1-12(24-15-8-6-7-9-17(15)32)18-13(2)25-22(33(5)29)27-21(18)26-16-10-14(11-28)19-20(16)31-23(3,4)30-19/h6-9,14,16,19-20,24,28,32H,1,10-11H2,2-5H3,(H,25,26,27)/t14-,16-,19-,20+,33?/m1/s1
InChIKeyHASMLWOULHHFEJ-IVWBYKRKSA-N
MW490.65 g/mol
LogP3.21
Rot. Bonds7

About [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 70643839) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID70643839
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC Name[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESC=C(Nc1ccccc1S)c1c(C)nc(S(C)=O)nc1N[C@@H]1C[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H30N4O4S2/c1-12(24-15-8-6-7-9-17(15)32)18-13(2)25-22(33(5)29)27-21(18)26-16-10-14(11-28)19-20(16)31-23(3,4)30-19/h6-9,14,16,19-20,24,28,32H,1,10-11H2,2-5H3,(H,25,26,27)/t14-,16-,19-,20+,33?/m1/s1
InChIKeyHASMLWOULHHFEJ-IVWBYKRKSA-N
XLogP3.21
TPSA105.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 70643839) is [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is C=C(Nc1ccccc1S)c1c(C)nc(S(C)=O)nc1N[C@@H]1C[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is HASMLWOULHHFEJ-IVWBYKRKSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-12(24-15-8-6-7-9-17(15)32)18-13(2)25-22(33(5)29)27-21(18)26-16-10-14(11-28)19-20(16)31-23(3,4)30-19/h6-9,14,16,19-20,24,28,32H,1,10-11H2,2-5H3,(H,25,26,27)/t14-,16-,19-,20+,33?/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 490.65 g/mol, XLogP of 3.21, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-2-methylsulfinyl-5-[1-(2-sulfanylanilino)ethenyl]pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 70643839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).