2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

C26H33N7O5 — CID 137363581

About 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 137363581) has the molecular formula C26H33N7O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
• PubChem CID: 137363581
• Molecular Formula: C26H33N7O5
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4c3CN(C(C)C)C4=O)c2)cc(OC)c1OC
• InChI: InChI=1S/C26H33N7O5/c1-15(2)33-11-18-22(25(33)35)29-26(32-8-6-7-16(32)13-34)30-24(18)28-21-12-31(14-27-21)17-9-19(36-3)23(38-5)20(10-17)37-4/h9-10,12,14-16,34H,6-8,11,13H2,1-5H3,(H,28,29,30)/t16-/m1/s1
• InChIKey: LJGNHGJUVYIHOQ-MRXNPFEDSA-N
• XLogP: 2.76
• TPSA: 127.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The IUPAC name of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 137363581) is 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

What is the SMILES notation for 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The canonical SMILES for 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4c3CN(C(C)C)C4=O)c2)cc(OC)c1OC.

What is the InChIKey of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?

The InChIKey is LJGNHGJUVYIHOQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H33N7O5/c1-15(2)33-11-18-22(25(33)35)29-26(32-8-6-7-16(32)13-34)30-24(18)28-21-12-31(14-27-21)17-9-19(36-3)23(38-5)20(10-17)37-4/h9-10,12,14-16,34H,6-8,11,13H2,1-5H3,(H,28,29,30)/t16-/m1/s1.

What are the key properties of 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one?

2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 523.59 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-propan-2-yl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 137363581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).