(1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C29H33F3N6O5S — CID 53374205

IUPAC(1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOCC(O)(COC)[C@H]1C[C@@H](Nc2nc(NCc3c(F)cc(F)cc3F)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H33F3N6O5S/c1-13-22(27-37-23-14(2)33-6-5-21(23)44-27)26(38-28(35-13)34-10-16-18(31)7-15(30)8-19(16)32)36-20-9-17(24(39)25(20)40)29(41,11-42-3)12-43-4/h5-8,17,20,24-25,39-41H,9-12H2,1-4H3,(H2,34,35,36,38)/t17-,20+,24+,25-/m0/s1
InChIKeyQVLHUEICYYUNQH-KQZCLQPXSA-N
MW634.68 g/mol
LogP3.34
Rot. Bonds11

About (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 53374205) has the molecular formula C29H33F3N6O5S and a molecular weight of 634.68 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID53374205
Molecular FormulaC29H33F3N6O5S
Molecular Weight634.68 g/mol
Exact Mass634.22
IUPAC Name(1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOCC(O)(COC)[C@H]1C[C@@H](Nc2nc(NCc3c(F)cc(F)cc3F)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H33F3N6O5S/c1-13-22(27-37-23-14(2)33-6-5-21(23)44-27)26(38-28(35-13)34-10-16-18(31)7-15(30)8-19(16)32)36-20-9-17(24(39)25(20)40)29(41,11-42-3)12-43-4/h5-8,17,20,24-25,39-41H,9-12H2,1-4H3,(H2,34,35,36,38)/t17-,20+,24+,25-/m0/s1
InChIKeyQVLHUEICYYUNQH-KQZCLQPXSA-N
XLogP3.34
TPSA154.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 53374205) is (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is COCC(O)(COC)[C@H]1C[C@@H](Nc2nc(NCc3c(F)cc(F)cc3F)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is QVLHUEICYYUNQH-KQZCLQPXSA-N. The full InChI is InChI=1S/C29H33F3N6O5S/c1-13-22(27-37-23-14(2)33-6-5-21(23)44-27)26(38-28(35-13)34-10-16-18(31)7-15(30)8-19(16)32)36-20-9-17(24(39)25(20)40)29(41,11-42-3)12-43-4/h5-8,17,20,24-25,39-41H,9-12H2,1-4H3,(H2,34,35,36,38)/t17-,20+,24+,25-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 634.68 g/mol, XLogP of 3.34, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(2-hydroxy-1,3-dimethoxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 53374205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).