lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine

C29H33LiN8O3-2 — CID 171500516

About lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine

lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine (PubChem CID 171500516) has the molecular formula C29H33LiN8O3-2 and a molecular weight of 548.58 g/mol. Its IUPAC name is lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine.

Molecular Properties

• Compound Name: lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine
• PubChem CID: 171500516
• Molecular Formula: C29H33LiN8O3-2
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.28
• IUPAC Name: lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine
• SMILES: C=CC(=O)Nc1[c-]cc(OC)c(Nc2ncc3c(n2)N(C)C(=O)N(c2cccc(C#N)c2)C3)c1.[CH2-]CN(C)C.[CH3-].[Li+]
• InChI: InChI=1S/C24H20N7O3.C4H10N.CH3.Li/c1-4-21(32)27-17-8-9-20(34-3)19(11-17)28-23-26-13-16-14-31(24(33)30(2)22(16)29-23)18-7-5-6-15(10-18)12-25;1-4-5(2)3;;/h4-7,9-11,13H,1,14H2,2-3H3,(H,27,32)(H,26,28,29);1,4H2,2-3H3;1H3;/q3*-1;+1
• InChIKey: ZEDDJPIHMUSIPX-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 126.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine?

The IUPAC name of lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine (CID 171500516) is lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine.

What is the SMILES notation for lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine?

The canonical SMILES for lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine is C=CC(=O)Nc1[c-]cc(OC)c(Nc2ncc3c(n2)N(C)C(=O)N(c2cccc(C#N)c2)C3)c1.[CH2-]CN(C)C.[CH3-].[Li+].

What is the InChIKey of lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine?

The InChIKey is ZEDDJPIHMUSIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N7O3.C4H10N.CH3.Li/c1-4-21(32)27-17-8-9-20(34-3)19(11-17)28-23-26-13-16-14-31(24(33)30(2)22(16)29-23)18-7-5-6-15(10-18)12-25;1-4-5(2)3;;/h4-7,9-11,13H,1,14H2,2-3H3,(H,27,32)(H,26,28,29);1,4H2,2-3H3;1H3;/q3*-1;+1.

What are the key properties of lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine?

lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine has a molecular weight of 548.58 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;carbanide;N-[3-[[3-(3-cyanophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-methoxybenzene-6-id-1-yl]prop-2-enamide;N,N-dimethylethanamine is sourced from PubChem (CID 171500516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).