2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C31H37N12O2P — CID 174020566

About 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 174020566) has the molecular formula C31H37N12O2P and a molecular weight of 640.69 g/mol. Its IUPAC name is 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 174020566
• Molecular Formula: C31H37N12O2P
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.29
• IUPAC Name: 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: C/N=C/C(=CN)c1nc(Nc2nc(Nc3ccc4nccnc4c3P(C)(C)=O)c3cc[nH]c3n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C31H37N12O2P/c1-33-18-19(17-32)25-23(43-14-12-42(2)13-15-43)16-24(45-3)30(38-25)41-31-39-28-20(8-9-36-28)29(40-31)37-22-7-6-21-26(35-11-10-34-21)27(22)46(4,5)44/h6-11,16-18H,12-15,32H2,1-5H3,(H3,36,37,38,39,40,41)/b19-17?,33-18+
• InChIKey: SZPZIKYOAQCLTL-QLWHOEGZSA-N
• XLogP: 3.79
• TPSA: 175.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 174020566) is 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C/N=C/C(=CN)c1nc(Nc2nc(Nc3ccc4nccnc4c3P(C)(C)=O)c3cc[nH]c3n2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is SZPZIKYOAQCLTL-QLWHOEGZSA-N. The full InChI is InChI=1S/C31H37N12O2P/c1-33-18-19(17-32)25-23(43-14-12-42(2)13-15-43)16-24(45-3)30(38-25)41-31-39-28-20(8-9-36-28)29(40-31)37-22-7-6-21-26(35-11-10-34-21)27(22)46(4,5)44/h6-11,16-18H,12-15,32H2,1-5H3,(H3,36,37,38,39,40,41)/b19-17?,33-18+.

What are the key properties of 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 640.69 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 174020566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).