1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone

C21H22F3N5O2S — CID 90983105

IUPAC1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone
SMILESCC(=O)C1CC(O)C(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22F3N5O2S/c1-10-17(19-28-13-5-3-4-6-16(13)32-19)18(29-20(26-10)25-9-21(22,23)24)27-14-7-12(11(2)30)8-15(14)31/h3-6,12,14-15,31H,7-9H2,1-2H3,(H2,25,26,27,29)
InChIKeyRMXCYIZFRBPXDG-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.18
Rot. Bonds6

About 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone

1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone (PubChem CID 90983105) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone
PubChem CID90983105
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone
SMILESCC(=O)C1CC(O)C(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22F3N5O2S/c1-10-17(19-28-13-5-3-4-6-16(13)32-19)18(29-20(26-10)25-9-21(22,23)24)27-14-7-12(11(2)30)8-15(14)31/h3-6,12,14-15,31H,7-9H2,1-2H3,(H2,25,26,27,29)
InChIKeyRMXCYIZFRBPXDG-UHFFFAOYSA-N
XLogP4.18
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570288
4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 77447004
[(1S,3R,4R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70919383
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-[hydroxy-(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol
CID 70644164
methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate
CID 58570749
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl 2-amino-3-methylbutanoate
CID 76833509
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
(1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol
CID 70919451
[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]methanol
CID 76833026
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol
CID 58570228
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-6-morpholin-4-ylbicyclo[3.1.0]hexane-1,2-diol
CID 123552747
(1R,2R,4S)-2-[[5-(1,3-benzothiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-(difluoromethyl)cyclopentan-1-ol
CID 70919398

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone?
The IUPAC name of 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone (CID 90983105) is 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone?
The canonical SMILES for 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone is CC(=O)C1CC(O)C(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone?
The InChIKey is RMXCYIZFRBPXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-10-17(19-28-13-5-3-4-6-16(13)32-19)18(29-20(26-10)25-9-21(22,23)24)27-14-7-12(11(2)30)8-15(14)31/h3-6,12,14-15,31H,7-9H2,1-2H3,(H2,25,26,27,29).
What are the key properties of 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone?
1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone has a molecular weight of 465.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4-hydroxycyclopentyl]ethanone is sourced from PubChem (CID 90983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).