(1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C44H50F6N12O6S2 — CID 88917017

About (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 88917017) has the molecular formula C44H50F6N12O6S2 and a molecular weight of 1021.08 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 88917017
• Molecular Formula: C44H50F6N12O6S2
• Molecular Weight: 1021.08 g/mol
• Exact Mass: 1020.33
• IUPAC Name: (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(CCO[C@@H]3[C@H](O)[C@@H](CO)C[C@H]3Nc3nc(NCC(F)(F)F)nc(C)c3-c3nc4c(C5CCC5)nccc4s3)nccc2s1
• InChI: InChI=1S/C44H50F6N12O6S2/c1-18-28(37(61-41(55-18)53-16-43(45,46)47)57-24-12-21(14-63)33(65)35(24)67)39-59-31-23(51-9-6-26(31)69-39)8-11-68-36-25(13-22(15-64)34(36)66)58-38-29(19(2)56-42(62-38)54-17-44(48,49)50)40-60-32-27(70-40)7-10-52-30(32)20-4-3-5-20/h6-7,9-10,20-22,24-25,33-36,63-67H,3-5,8,11-17H2,1-2H3,(H2,53,55,57,61)(H2,54,56,58,62)/t21-,22-,24-,25-,33-,34-,35+,36+/m1/s1
• InChIKey: ZSTWNZQYYIYGME-NGYSTHPESA-N
• XLogP: 5.74
• TPSA: 261.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.08
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 88917017) is (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(CCO[C@@H]3[C@H](O)[C@@H](CO)C[C@H]3Nc3nc(NCC(F)(F)F)nc(C)c3-c3nc4c(C5CCC5)nccc4s3)nccc2s1.

What is the InChIKey of (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is ZSTWNZQYYIYGME-NGYSTHPESA-N. The full InChI is InChI=1S/C44H50F6N12O6S2/c1-18-28(37(61-41(55-18)53-16-43(45,46)47)57-24-12-21(14-63)33(65)35(24)67)39-59-31-23(51-9-6-26(31)69-39)8-11-68-36-25(13-22(15-64)34(36)66)58-38-29(19(2)56-42(62-38)54-17-44(48,49)50)40-60-32-27(70-40)7-10-52-30(32)20-4-3-5-20/h6-7,9-10,20-22,24-25,33-36,63-67H,3-5,8,11-17H2,1-2H3,(H2,53,55,57,61)(H2,54,56,58,62)/t21-,22-,24-,25-,33-,34-,35+,36+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 1021.08 g/mol, XLogP of 5.74, 17 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 88917017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).