2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol

C48H48N10O2 — CID 135134540

About 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol

2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol (PubChem CID 135134540) has the molecular formula C48H48N10O2 and a molecular weight of 796.98 g/mol. Its IUPAC name is 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol.

Molecular Properties

• Compound Name: 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol
• PubChem CID: 135134540
• Molecular Formula: C48H48N10O2
• Molecular Weight: 796.98 g/mol
• Exact Mass: 796.40
• IUPAC Name: 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol
• SMILES: Cc1nc2ccc(-c3cnc(C(C)(O)CCC(C)(O)c4ncc(-c5ccc6nc(C)c([C@H]7N[C@@H](C)c8ccccc87)n6c5)cn4)nc3)cn2c1[C@@H]1N[C@H](C)c2ccccc21
• InChI: InChI=1S/C48H48N10O2/c1-27-35-11-7-9-13-37(35)41(55-27)43-29(3)53-39-17-15-31(25-57(39)43)33-21-49-45(50-22-33)47(5,59)19-20-48(6,60)46-51-23-34(24-52-46)32-16-18-40-54-30(4)44(58(40)26-32)42-38-14-10-8-12-36(38)28(2)56-42/h7-18,21-28,41-42,55-56,59-60H,19-20H2,1-6H3/t27-,28+,41-,42+,47?,48?
• InChIKey: HSTVXXWMGMRGEQ-XVBBAPNRSA-N
• XLogP: 7.92
• TPSA: 150.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.98
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol?

The IUPAC name of 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol (CID 135134540) is 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol.

What is the SMILES notation for 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol?

The canonical SMILES for 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol is Cc1nc2ccc(-c3cnc(C(C)(O)CCC(C)(O)c4ncc(-c5ccc6nc(C)c([C@H]7N[C@@H](C)c8ccccc87)n6c5)cn4)nc3)cn2c1[C@@H]1N[C@H](C)c2ccccc21.

What is the InChIKey of 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol?

The InChIKey is HSTVXXWMGMRGEQ-XVBBAPNRSA-N. The full InChI is InChI=1S/C48H48N10O2/c1-27-35-11-7-9-13-37(35)41(55-27)43-29(3)53-39-17-15-31(25-57(39)43)33-21-49-45(50-22-33)47(5,59)19-20-48(6,60)46-51-23-34(24-52-46)32-16-18-40-54-30(4)44(58(40)26-32)42-38-14-10-8-12-36(38)28(2)56-42/h7-18,21-28,41-42,55-56,59-60H,19-20H2,1-6H3/t27-,28+,41-,42+,47?,48?.

What are the key properties of 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol?

2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol has a molecular weight of 796.98 g/mol, XLogP of 7.92, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol is sourced from PubChem (CID 135134540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).