[(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol

C27H30F3N7O3S — CID 58570409

IUPAC[(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(O)c3nccn3C)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H30F3N7O3S/c1-13-18(24-35-15-7-5-6-8-17(15)41-24)22(36-25(33-13)32-12-27(28,29)30)34-16-11-14(19(38)23-31-9-10-37(23)4)20-21(16)40-26(2,3)39-20/h5-10,14,16,19-21,38H,11-12H2,1-4H3,(H2,32,33,34,36)/t14-,16-,19?,20-,21+/m1/s1
InChIKeyWQBOCGHATBMRPY-VMRZVTAXSA-N
MW589.64 g/mol
LogP4.82
Rot. Bonds7

About [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol

[(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol (PubChem CID 58570409) has the molecular formula C27H30F3N7O3S and a molecular weight of 589.64 g/mol. Its IUPAC name is [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol
PubChem CID58570409
Molecular FormulaC27H30F3N7O3S
Molecular Weight589.64 g/mol
Exact Mass589.21
IUPAC Name[(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(O)c3nccn3C)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H30F3N7O3S/c1-13-18(24-35-15-7-5-6-8-17(15)41-24)22(36-25(33-13)32-12-27(28,29)30)34-16-11-14(19(38)23-31-9-10-37(23)4)20-21(16)40-26(2,3)39-20/h5-10,14,16,19-21,38H,11-12H2,1-4H3,(H2,32,33,34,36)/t14-,16-,19?,20-,21+/m1/s1
InChIKeyWQBOCGHATBMRPY-VMRZVTAXSA-N
XLogP4.82
TPSA119.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol (CID 58570409) is [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(O)c3nccn3C)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1.
What is the InChIKey of [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol?
The InChIKey is WQBOCGHATBMRPY-VMRZVTAXSA-N. The full InChI is InChI=1S/C27H30F3N7O3S/c1-13-18(24-35-15-7-5-6-8-17(15)41-24)22(36-25(33-13)32-12-27(28,29)30)34-16-11-14(19(38)23-31-9-10-37(23)4)20-21(16)40-26(2,3)39-20/h5-10,14,16,19-21,38H,11-12H2,1-4H3,(H2,32,33,34,36)/t14-,16-,19?,20-,21+/m1/s1.
What are the key properties of [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol?
[(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol has a molecular weight of 589.64 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,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]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 58570409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).