[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C29H30F3N5O3S — CID 58570903

IUPAC[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NCc2ccc(C(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C29H30F3N5O3S/c1-15-22(26-36-19-6-4-5-7-21(19)41-26)25(35-20-12-17(14-38)23-24(20)40-28(2,3)39-23)37-27(34-15)33-13-16-8-10-18(11-9-16)29(30,31)32/h4-11,17,20,23-24,38H,12-14H2,1-3H3,(H2,33,34,35,37)/t17-,20-,23-,24+/m1/s1
InChIKeyULYOSUMXKOMVAK-POWYHZRHSA-N
MW585.65 g/mol
LogP6.01
Rot. Bonds7

About [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]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-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 58570903) has the molecular formula C29H30F3N5O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]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-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID58570903
Molecular FormulaC29H30F3N5O3S
Molecular Weight585.65 g/mol
Exact Mass585.20
IUPAC Name[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NCc2ccc(C(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1nc2ccccc2s1
InChIInChI=1S/C29H30F3N5O3S/c1-15-22(26-36-19-6-4-5-7-21(19)41-26)25(35-20-12-17(14-38)23-24(20)40-28(2,3)39-23)37-27(34-15)33-13-16-8-10-18(11-9-16)29(30,31)32/h4-11,17,20,23-24,38H,12-14H2,1-3H3,(H2,33,34,35,37)/t17-,20-,23-,24+/m1/s1
InChIKeyULYOSUMXKOMVAK-POWYHZRHSA-N
XLogP6.01
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]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-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]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-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 58570903) is [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]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-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]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-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is Cc1nc(NCc2ccc(C(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[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-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is ULYOSUMXKOMVAK-POWYHZRHSA-N. The full InChI is InChI=1S/C29H30F3N5O3S/c1-15-22(26-36-19-6-4-5-7-21(19)41-26)25(35-20-12-17(14-38)23-24(20)40-28(2,3)39-23)37-27(34-15)33-13-16-8-10-18(11-9-16)29(30,31)32/h4-11,17,20,23-24,38H,12-14H2,1-3H3,(H2,33,34,35,37)/t17-,20-,23-,24+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]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-(1,3-benzothiazol-2-yl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]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 585.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[4-(trifluoromethyl)phenyl]methylamino]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 58570903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).