2-[[(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]methylamino]ethanol

C25H31F3N6O3S — CID 58570391

IUPAC2-[[(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]methylamino]ethanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CNCCO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H31F3N6O3S/c1-13-18(22-33-15-6-4-5-7-17(15)38-22)21(34-23(31-13)30-12-25(26,27)28)32-16-10-14(11-29-8-9-35)19-20(16)37-24(2,3)36-19/h4-7,14,16,19-20,29,35H,8-12H2,1-3H3,(H2,30,31,32,34)/t14-,16-,19-,20+/m1/s1
InChIKeyAZMKYXGSULILDG-FCNFAXOHSA-N
MW552.62 g/mol
LogP3.94
Rot. Bonds9

About 2-[[(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]methylamino]ethanol

2-[[(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]methylamino]ethanol (PubChem CID 58570391) has the molecular formula C25H31F3N6O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is 2-[[(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]methylamino]ethanol.

Molecular Properties

Compound Name2-[[(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]methylamino]ethanol
PubChem CID58570391
Molecular FormulaC25H31F3N6O3S
Molecular Weight552.62 g/mol
Exact Mass552.21
IUPAC Name2-[[(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]methylamino]ethanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CNCCO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H31F3N6O3S/c1-13-18(22-33-15-6-4-5-7-17(15)38-22)21(34-23(31-13)30-12-25(26,27)28)32-16-10-14(11-29-8-9-35)19-20(16)37-24(2,3)36-19/h4-7,14,16,19-20,29,35H,8-12H2,1-3H3,(H2,30,31,32,34)/t14-,16-,19-,20+/m1/s1
InChIKeyAZMKYXGSULILDG-FCNFAXOHSA-N
XLogP3.94
TPSA113.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(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]methylamino]ethanol with MolForge

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Related Compounds

CID 91844450
CID 91844450
CID 46175395
CID 46175395
CID 46175481
CID 46175481
CID 46175482
CID 46175482
CID 46175578
CID 46175578
CID 46175752
CID 46175752
CID 46175848
CID 46175848
CID 46175850
CID 46175850
CID 46176531
CID 46176531
CID 57327735
CID 57327735
CID 58570205
CID 58570205
CID 58570251
CID 58570251

Frequently Asked Questions

What is the IUPAC name of 2-[[(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]methylamino]ethanol?
The IUPAC name of 2-[[(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]methylamino]ethanol (CID 58570391) is 2-[[(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]methylamino]ethanol.
What is the SMILES notation for 2-[[(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]methylamino]ethanol?
The canonical SMILES for 2-[[(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]methylamino]ethanol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CNCCO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-[[(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]methylamino]ethanol?
The InChIKey is AZMKYXGSULILDG-FCNFAXOHSA-N. The full InChI is InChI=1S/C25H31F3N6O3S/c1-13-18(22-33-15-6-4-5-7-17(15)38-22)21(34-23(31-13)30-12-25(26,27)28)32-16-10-14(11-29-8-9-35)19-20(16)37-24(2,3)36-19/h4-7,14,16,19-20,29,35H,8-12H2,1-3H3,(H2,30,31,32,34)/t14-,16-,19-,20+/m1/s1.
What are the key properties of 2-[[(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]methylamino]ethanol?
2-[[(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]methylamino]ethanol has a molecular weight of 552.62 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(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]methylamino]ethanol is sourced from PubChem (CID 58570391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).