cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol

C22H26F3N5O2S — CID 70643910

IUPACcis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol
SMILESCCC(O)C1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C[C@@H]1O
InChIInChI=1S/C22H26F3N5O2S/c1-3-15(31)13-8-12(9-16(13)32)28-19-18(20-29-14-6-4-5-7-17(14)33-20)11(2)27-21(30-19)26-10-22(23,24)25/h4-7,12-13,15-16,31-32H,3,8-10H2,1-2H3,(H2,26,27,28,30)/t12-,13?,15?,16+/m1/s1
InChIKeyVYNZTKIIKWAPQD-XCAIRMDXSA-N
MW481.54 g/mol
LogP4.36
Rot. Bonds7

About cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol

cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol (PubChem CID 70643910) has the molecular formula C22H26F3N5O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol
PubChem CID70643910
Molecular FormulaC22H26F3N5O2S
Molecular Weight481.54 g/mol
Exact Mass481.18
IUPAC Namecis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol
SMILESCCC(O)C1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C[C@@H]1O
InChIInChI=1S/C22H26F3N5O2S/c1-3-15(31)13-8-12(9-16(13)32)28-19-18(20-29-14-6-4-5-7-17(14)33-20)11(2)27-21(30-19)26-10-22(23,24)25/h4-7,12-13,15-16,31-32H,3,8-10H2,1-2H3,(H2,26,27,28,30)/t12-,13?,15?,16+/m1/s1
InChIKeyVYNZTKIIKWAPQD-XCAIRMDXSA-N
XLogP4.36
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol?
The IUPAC name of cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol (CID 70643910) is cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol?
The canonical SMILES for cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol is CCC(O)C1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C[C@@H]1O.
What is the InChIKey of cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol?
The InChIKey is VYNZTKIIKWAPQD-XCAIRMDXSA-N. The full InChI is InChI=1S/C22H26F3N5O2S/c1-3-15(31)13-8-12(9-16(13)32)28-19-18(20-29-14-6-4-5-7-17(14)33-20)11(2)27-21(30-19)26-10-22(23,24)25/h4-7,12-13,15-16,31-32H,3,8-10H2,1-2H3,(H2,26,27,28,30)/t12-,13?,15?,16+/m1/s1.
What are the key properties of cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol?
cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol has a molecular weight of 481.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxypropyl)cyclopentan-1-ol is sourced from PubChem (CID 70643910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).