[(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

C27H33F3N6O5S — CID 70919383

IUPAC[(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
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](COC(=O)CNC(=O)OC(C)(C)C)C[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H33F3N6O5S/c1-14-21(23-35-16-7-5-6-8-19(16)42-23)22(36-24(33-14)32-13-27(28,29)30)34-17-9-15(10-18(17)37)12-40-20(38)11-31-25(39)41-26(2,3)4/h5-8,15,17-18,37H,9-13H2,1-4H3,(H,31,39)(H2,32,33,34,36)/t15-,17+,18+/m0/s1
InChIKeyVQELQXBCMLVBOP-CGTJXYLNSA-N
MW610.66 g/mol
LogP4.66
Rot. Bonds9

About [(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

[(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 (PubChem CID 70919383) has the molecular formula C27H33F3N6O5S and a molecular weight of 610.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70919383
Molecular FormulaC27H33F3N6O5S
Molecular Weight610.66 g/mol
Exact Mass610.22
IUPAC Name[(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
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](COC(=O)CNC(=O)OC(C)(C)C)C[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H33F3N6O5S/c1-14-21(23-35-16-7-5-6-8-19(16)42-23)22(36-24(33-14)32-13-27(28,29)30)34-17-9-15(10-18(17)37)12-40-20(38)11-31-25(39)41-26(2,3)4/h5-8,15,17-18,37H,9-13H2,1-4H3,(H,31,39)(H2,32,33,34,36)/t15-,17+,18+/m0/s1
InChIKeyVQELQXBCMLVBOP-CGTJXYLNSA-N
XLogP4.66
TPSA147.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](COC(=O)CNC(=O)OC(C)(C)C)C[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of [(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?
The InChIKey is VQELQXBCMLVBOP-CGTJXYLNSA-N. The full InChI is InChI=1S/C27H33F3N6O5S/c1-14-21(23-35-16-7-5-6-8-19(16)42-23)22(36-24(33-14)32-13-27(28,29)30)34-17-9-15(10-18(17)37)12-40-20(38)11-31-25(39)41-26(2,3)4/h5-8,15,17-18,37H,9-13H2,1-4H3,(H,31,39)(H2,32,33,34,36)/t15-,17+,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 610.66 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70919383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).