2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid

C34H36N8O4 — CID 72635982

About 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid

2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid (PubChem CID 72635982) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 72635982
• Molecular Formula: C34H36N8O4
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.29
• IUPAC Name: 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid
• SMILES: COc1ccc(C(NCCN(CC(=O)O)C(=O)Cn2ncc3c(N=CN(C)C)ncnc32)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C34H36N8O4/c1-40(2)24-37-32-29-20-39-42(33(29)36-23-35-32)21-30(43)41(22-31(44)45)19-18-38-34(25-10-6-4-7-11-25,26-12-8-5-9-13-26)27-14-16-28(46-3)17-15-27/h4-17,20,23-24,38H,18-19,21-22H2,1-3H3,(H,44,45)
• InChIKey: MYXNOYLOMVAJLD-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 138.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid (CID 72635982) is 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid is COc1ccc(C(NCCN(CC(=O)O)C(=O)Cn2ncc3c(N=CN(C)C)ncnc32)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid?

The InChIKey is MYXNOYLOMVAJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O4/c1-40(2)24-37-32-29-20-39-42(33(29)36-23-35-32)21-30(43)41(22-31(44)45)19-18-38-34(25-10-6-4-7-11-25,26-12-8-5-9-13-26)27-14-16-28(46-3)17-15-27/h4-17,20,23-24,38H,18-19,21-22H2,1-3H3,(H,44,45).

What are the key properties of 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid?

2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid has a molecular weight of 620.71 g/mol, XLogP of 3.55, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-(dimethylaminomethylideneamino)pyrazolo[3,4-d]pyrimidin-1-yl]acetyl]-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 72635982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).