cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol

C41H46FN7O7 — CID 138554751

About cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol

cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol (PubChem CID 138554751) has the molecular formula C41H46FN7O7 and a molecular weight of 767.86 g/mol. Its IUPAC name is cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
• PubChem CID: 138554751
• Molecular Formula: C41H46FN7O7
• Molecular Weight: 767.86 g/mol
• Exact Mass: 767.34
• IUPAC Name: cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol
• SMILES: Cc1cc(OC2CC(n3ccc4c(CCc5nccc(OC6CC(Oc7cccc8c7CNCC8)[C@@H](O)[C@H]6O)n5)ncnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2
• InChI: InChI=1S/C41H46FN7O7/c1-21-15-30(26-19-44-12-8-23(26)36(21)42)55-31-16-28(37(50)38(31)51)49-14-10-24-27(46-20-47-41(24)49)5-6-34-45-13-9-35(48-34)56-33-17-32(39(52)40(33)53)54-29-4-2-3-22-7-11-43-18-25(22)29/h2-4,9-10,13-15,20,28,31-33,37-40,43-44,50-53H,5-8,11-12,16-19H2,1H3/t28?,31?,32?,33?,37-,38+,39+,40-/m0/s1
• InChIKey: PICVTQSQHDPTIM-FZBGSSTKSA-N
• XLogP: 2.18
• TPSA: 189.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.86
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?

The IUPAC name of cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol (CID 138554751) is cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol.

What is the SMILES notation for cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?

The canonical SMILES for cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol is Cc1cc(OC2CC(n3ccc4c(CCc5nccc(OC6CC(Oc7cccc8c7CNCC8)[C@@H](O)[C@H]6O)n5)ncnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2.

What is the InChIKey of cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?

The InChIKey is PICVTQSQHDPTIM-FZBGSSTKSA-N. The full InChI is InChI=1S/C41H46FN7O7/c1-21-15-30(26-19-44-12-8-23(26)36(21)42)55-31-16-28(37(50)38(31)51)49-14-10-24-27(46-20-47-41(24)49)5-6-34-45-13-9-35(48-34)56-33-17-32(39(52)40(33)53)54-29-4-2-3-22-7-11-43-18-25(22)29/h2-4,9-10,13-15,20,28,31-33,37-40,43-44,50-53H,5-8,11-12,16-19H2,1H3/t28?,31?,32?,33?,37-,38+,39+,40-/m0/s1.

What are the key properties of cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol?

cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol has a molecular weight of 767.86 g/mol, XLogP of 2.18, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-3-[4-[2-[4-[(2R,3S)-2,3-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-8-yloxy)cyclopentyl]oxypyrimidin-2-yl]ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 138554751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).