1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol

C24H28F3N5O3S — CID 58570289

IUPAC1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@@H](C(C)O)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H28F3N5O3S/c1-11-17(21-31-14-7-5-6-8-16(14)36-21)20(32-22(29-11)28-10-24(25,26)27)30-15-9-13(12(2)33)18-19(15)35-23(3,4)34-18/h5-8,12-13,15,18-19,33H,9-10H2,1-4H3,(H2,28,29,30,32)/t12?,13-,15+,18+,19-/m0/s1
InChIKeyMWYFAJBHODWPJM-FXRQQMJVSA-N
MW523.58 g/mol
LogP4.74
Rot. Bonds6

About 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol

1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol (PubChem CID 58570289) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol.

Molecular Properties

Compound Name1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol
PubChem CID58570289
Molecular FormulaC24H28F3N5O3S
Molecular Weight523.58 g/mol
Exact Mass523.19
IUPAC Name1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@@H](C(C)O)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C24H28F3N5O3S/c1-11-17(21-31-14-7-5-6-8-16(14)36-21)20(32-22(29-11)28-10-24(25,26)27)30-15-9-13(12(2)33)18-19(15)35-23(3,4)34-18/h5-8,12-13,15,18-19,33H,9-10H2,1-4H3,(H2,28,29,30,32)/t12?,13-,15+,18+,19-/m0/s1
InChIKeyMWYFAJBHODWPJM-FXRQQMJVSA-N
XLogP4.74
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol?
The IUPAC name of 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol (CID 58570289) is 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol.
What is the SMILES notation for 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol?
The canonical SMILES for 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@@H](C(C)O)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1.
What is the InChIKey of 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol?
The InChIKey is MWYFAJBHODWPJM-FXRQQMJVSA-N. The full InChI is InChI=1S/C24H28F3N5O3S/c1-11-17(21-31-14-7-5-6-8-16(14)36-21)20(32-22(29-11)28-10-24(25,26)27)30-15-9-13(12(2)33)18-19(15)35-23(3,4)34-18/h5-8,12-13,15,18-19,33H,9-10H2,1-4H3,(H2,28,29,30,32)/t12?,13-,15+,18+,19-/m0/s1.
What are the key properties of 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol?
1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol has a molecular weight of 523.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6S,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanol is sourced from PubChem (CID 58570289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).