[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

C28H30F3N5OS — CID 162587026

IUPAC[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCc1nc(NCc2ccccc2C(F)(F)F)nc(N[C@@]2(C)CC[C@H](CO)[C@H]2C)c1-c1nc2ccccc2s1
InChIInChI=1S/C28H30F3N5OS/c1-16-19(15-37)12-13-27(16,3)36-24-23(25-34-21-10-6-7-11-22(21)38-25)17(2)33-26(35-24)32-14-18-8-4-5-9-20(18)28(29,30)31/h4-11,16,19,37H,12-15H2,1-3H3,(H2,32,33,35,36)/t16-,19-,27+/m1/s1
InChIKeyGRMHYDJGQZDVOR-TUZCJGOLSA-N
MW541.64 g/mol
LogP6.90
Rot. Bonds7

About [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol

[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (PubChem CID 162587026) has the molecular formula C28H30F3N5OS and a molecular weight of 541.64 g/mol. Its IUPAC name is [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
PubChem CID162587026
Molecular FormulaC28H30F3N5OS
Molecular Weight541.64 g/mol
Exact Mass541.21
IUPAC Name[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
SMILESCc1nc(NCc2ccccc2C(F)(F)F)nc(N[C@@]2(C)CC[C@H](CO)[C@H]2C)c1-c1nc2ccccc2s1
InChIInChI=1S/C28H30F3N5OS/c1-16-19(15-37)12-13-27(16,3)36-24-23(25-34-21-10-6-7-11-22(21)38-25)17(2)33-26(35-24)32-14-18-8-4-5-9-20(18)28(29,30)31/h4-11,16,19,37H,12-15H2,1-3H3,(H2,32,33,35,36)/t16-,19-,27+/m1/s1
InChIKeyGRMHYDJGQZDVOR-TUZCJGOLSA-N
XLogP6.90
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The IUPAC name of [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol (CID 162587026) is [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol.
What is the SMILES notation for [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The canonical SMILES for [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is Cc1nc(NCc2ccccc2C(F)(F)F)nc(N[C@@]2(C)CC[C@H](CO)[C@H]2C)c1-c1nc2ccccc2s1.
What is the InChIKey of [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
The InChIKey is GRMHYDJGQZDVOR-TUZCJGOLSA-N. The full InChI is InChI=1S/C28H30F3N5OS/c1-16-19(15-37)12-13-27(16,3)36-24-23(25-34-21-10-6-7-11-22(21)38-25)17(2)33-26(35-24)32-14-18-8-4-5-9-20(18)28(29,30)31/h4-11,16,19,37H,12-15H2,1-3H3,(H2,32,33,35,36)/t16-,19-,27+/m1/s1.
What are the key properties of [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol?
[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol has a molecular weight of 541.64 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol is sourced from PubChem (CID 162587026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).