1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol

C48H66N12O8S2 — CID 123729299

About 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol

1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (PubChem CID 123729299) has the molecular formula C48H66N12O8S2 and a molecular weight of 1003.27 g/mol. Its IUPAC name is 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
• PubChem CID: 123729299
• Molecular Formula: C48H66N12O8S2
• Molecular Weight: 1003.27 g/mol
• Exact Mass: 1002.46
• IUPAC Name: 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
• SMILES: COC(C)CNc1nc(C)c(-c2nc3c(C)nccc3s2)c(NC2(O)CCC(C(C)(C)O)C2OCc2nccc3sc(-c4c(C)nc(NCC(C)OC)nc4NC4(O)CCC(C(C)(C)O)C4O)nc23)n1
• InChI: InChI=1S/C48H66N12O8S2/c1-23(66-10)20-51-43-53-25(3)33(39(57-43)59-47(64)16-12-28(37(47)61)45(6,7)62)42-56-36-30(50-19-15-32(36)70-42)22-68-38-29(46(8,9)63)13-17-48(38,65)60-40-34(26(4)54-44(58-40)52-21-24(2)67-11)41-55-35-27(5)49-18-14-31(35)69-41/h14-15,18-19,23-24,28-29,37-38,61-65H,12-13,16-17,20-22H2,1-11H3,(H2,51,53,57,59)(H2,52,54,58,60)
• InChIKey: JDKHDVQWXIOSDF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 280.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1003.27
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?

The IUPAC name of 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (CID 123729299) is 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.

What is the SMILES notation for 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?

The canonical SMILES for 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is COC(C)CNc1nc(C)c(-c2nc3c(C)nccc3s2)c(NC2(O)CCC(C(C)(C)O)C2OCc2nccc3sc(-c4c(C)nc(NCC(C)OC)nc4NC4(O)CCC(C(C)(C)O)C4O)nc23)n1.

What is the InChIKey of 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?

The InChIKey is JDKHDVQWXIOSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N12O8S2/c1-23(66-10)20-51-43-53-25(3)33(39(57-43)59-47(64)16-12-28(37(47)61)45(6,7)62)42-56-36-30(50-19-15-32(36)70-42)22-68-38-29(46(8,9)63)13-17-48(38,65)60-40-34(26(4)54-44(58-40)52-21-24(2)67-11)41-55-35-27(5)49-18-14-31(35)69-41/h14-15,18-19,23-24,28-29,37-38,61-65H,12-13,16-17,20-22H2,1-11H3,(H2,51,53,57,59)(H2,52,54,58,60).

What are the key properties of 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?

1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol has a molecular weight of 1003.27 g/mol, XLogP of 5.94, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-[[2-hydroxy-5-(2-hydroxypropan-2-yl)-2-[[2-(2-methoxypropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]oxymethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-2-(2-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]-3-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 123729299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).