(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol

C58H60F3N13O8S5 — CID 88917019

IUPAC(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol
SMILESCCc1nccc2sc(-c3c(C)nc(NCc4c(F)cccc4F)nc3NC3C[C@H](CS(=O)(=O)c4ccc(F)cc4)[C@@H](Oc4nccc5sc(-c6c(C)nc(NCC7CC7)nc6N[C@@H]6C[C@H](CS(=O)(=O)c7nc(C)c(C)s7)[C@@H](O)[C@H]6O)nc45)[C@H]3O)nc12
InChIInChI=1S/C58H60F3N13O8S5/c1-6-38-45-41(16-18-62-38)84-54(71-45)43-27(3)67-57(65-23-35-36(60)8-7-9-37(35)61)74-52(43)70-40-21-32(25-86(78,79)34-14-12-33(59)13-15-34)50(49(40)77)82-53-46-42(17-19-63-53)85-55(72-46)44-28(4)66-56(64-22-30-10-11-30)73-51(44)69-39-20-31(47(75)48(39)76)24-87(80,81)58-68-26(2)29(5)83-58/h7-9,12-19,30-32,39-40,47-50,75-77H,6,10-11,20-25H2,1-5H3,(H2,64,66,69,73)(H2,65,67,70,74)/t31-,32-,39-,40?,47-,48+,49+,50-/m1/s1
InChIKeyJEIPKUUXQXZATE-XOUJGEOISA-N
MW1284.53 g/mol
LogP8.79
Rot. Bonds21

About (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol (PubChem CID 88917019) has the molecular formula C58H60F3N13O8S5 and a molecular weight of 1284.53 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol
PubChem CID88917019
Molecular FormulaC58H60F3N13O8S5
Molecular Weight1284.53 g/mol
Exact Mass1283.32
IUPAC Name(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol
SMILESCCc1nccc2sc(-c3c(C)nc(NCc4c(F)cccc4F)nc3NC3C[C@H](CS(=O)(=O)c4ccc(F)cc4)[C@@H](Oc4nccc5sc(-c6c(C)nc(NCC7CC7)nc6N[C@@H]6C[C@H](CS(=O)(=O)c7nc(C)c(C)s7)[C@@H](O)[C@H]6O)nc45)[C@H]3O)nc12
InChIInChI=1S/C58H60F3N13O8S5/c1-6-38-45-41(16-18-62-38)84-54(71-45)43-27(3)67-57(65-23-35-36(60)8-7-9-37(35)61)74-52(43)70-40-21-32(25-86(78,79)34-14-12-33(59)13-15-34)50(49(40)77)82-53-46-42(17-19-63-53)85-55(72-46)44-28(4)66-56(64-22-30-10-11-30)73-51(44)69-39-20-31(47(75)48(39)76)24-87(80,81)58-68-26(2)29(5)83-58/h7-9,12-19,30-32,39-40,47-50,75-77H,6,10-11,20-25H2,1-5H3,(H2,64,66,69,73)(H2,65,67,70,74)/t31-,32-,39-,40?,47-,48+,49+,50-/m1/s1
InChIKeyJEIPKUUXQXZATE-XOUJGEOISA-N
XLogP8.79
TPSA302.33 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001284.53
LogP ≤ 58.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol (CID 88917019) is (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol is CCc1nccc2sc(-c3c(C)nc(NCc4c(F)cccc4F)nc3NC3C[C@H](CS(=O)(=O)c4ccc(F)cc4)[C@@H](Oc4nccc5sc(-c6c(C)nc(NCC7CC7)nc6N[C@@H]6C[C@H](CS(=O)(=O)c7nc(C)c(C)s7)[C@@H](O)[C@H]6O)nc45)[C@H]3O)nc12.
What is the InChIKey of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol?
The InChIKey is JEIPKUUXQXZATE-XOUJGEOISA-N. The full InChI is InChI=1S/C58H60F3N13O8S5/c1-6-38-45-41(16-18-62-38)84-54(71-45)43-27(3)67-57(65-23-35-36(60)8-7-9-37(35)61)74-52(43)70-40-21-32(25-86(78,79)34-14-12-33(59)13-15-34)50(49(40)77)82-53-46-42(17-19-63-53)85-55(72-46)44-28(4)66-56(64-22-30-10-11-30)73-51(44)69-39-20-31(47(75)48(39)76)24-87(80,81)58-68-26(2)29(5)83-58/h7-9,12-19,30-32,39-40,47-50,75-77H,6,10-11,20-25H2,1-5H3,(H2,64,66,69,73)(H2,65,67,70,74)/t31-,32-,39-,40?,47-,48+,49+,50-/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol has a molecular weight of 1284.53 g/mol, XLogP of 8.79, 21 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 88917019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).