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

C16H22ClF3N4O3S — CID 22885351

IUPAC[(3aS,4R,6R,6aR)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(SCCC(F)(F)F)nc(Cl)c3N)[C@@H]2O1
InChIInChI=1S/C16H22ClF3N4O3S/c1-15(2)26-10-7(6-25)5-8(11(10)27-15)22-13-9(21)12(17)23-14(24-13)28-4-3-16(18,19)20/h7-8,10-11,25H,3-6,21H2,1-2H3,(H,22,23,24)/t7-,8-,10-,11+/m1/s1
InChIKeyIPVHRFVEYRMHEE-OYBPUVFXSA-N
MW442.89 g/mol
LogP3.07
Rot. Bonds6

About [(3aS,4R,6R,6aR)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-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-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 22885351) has the molecular formula C16H22ClF3N4O3S and a molecular weight of 442.89 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-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-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID22885351
Molecular FormulaC16H22ClF3N4O3S
Molecular Weight442.89 g/mol
Exact Mass442.11
IUPAC Name[(3aS,4R,6R,6aR)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(SCCC(F)(F)F)nc(Cl)c3N)[C@@H]2O1
InChIInChI=1S/C16H22ClF3N4O3S/c1-15(2)26-10-7(6-25)5-8(11(10)27-15)22-13-9(21)12(17)23-14(24-13)28-4-3-16(18,19)20/h7-8,10-11,25H,3-6,21H2,1-2H3,(H,22,23,24)/t7-,8-,10-,11+/m1/s1
InChIKeyIPVHRFVEYRMHEE-OYBPUVFXSA-N
XLogP3.07
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3aS,4R,6R,6aR)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]amino]-2,2-dimethyl-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)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-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-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 22885351) is [(3aS,4R,6R,6aR)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-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-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-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-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3nc(SCCC(F)(F)F)nc(Cl)c3N)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is IPVHRFVEYRMHEE-OYBPUVFXSA-N. The full InChI is InChI=1S/C16H22ClF3N4O3S/c1-15(2)26-10-7(6-25)5-8(11(10)27-15)22-13-9(21)12(17)23-14(24-13)28-4-3-16(18,19)20/h7-8,10-11,25H,3-6,21H2,1-2H3,(H,22,23,24)/t7-,8-,10-,11+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-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-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-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 442.89 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[[5-amino-6-chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidin-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 22885351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).