lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide

C26H30LiN7O3S-2 — CID 171500475

About lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide

lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide (PubChem CID 171500475) has the molecular formula C26H30LiN7O3S-2 and a molecular weight of 527.58 g/mol. Its IUPAC name is lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide
• PubChem CID: 171500475
• Molecular Formula: C26H30LiN7O3S-2
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.23
• IUPAC Name: lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1[c-]cc(OC)c(Nc2ncc3cc(-c4cscn4)c(=O)n(C)c3n2)c1.[CH2-]CN(C)C.[CH3-].[Li+]
• InChI: InChI=1S/C21H17N6O3S.C4H10N.CH3.Li/c1-4-18(28)24-13-5-6-17(30-3)15(8-13)25-21-22-9-12-7-14(16-10-31-11-23-16)20(29)27(2)19(12)26-21;1-4-5(2)3;;/h4,6-11H,1H2,2-3H3,(H,24,28)(H,22,25,26);1,4H2,2-3H3;1H3;/q3*-1;+1
• InChIKey: NRXOFZYEFIDJIK-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide?

The IUPAC name of lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide (CID 171500475) is lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide.

What is the SMILES notation for lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide?

The canonical SMILES for lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide is C=CC(=O)Nc1[c-]cc(OC)c(Nc2ncc3cc(-c4cscn4)c(=O)n(C)c3n2)c1.[CH2-]CN(C)C.[CH3-].[Li+].

What is the InChIKey of lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide?

The InChIKey is NRXOFZYEFIDJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N6O3S.C4H10N.CH3.Li/c1-4-18(28)24-13-5-6-17(30-3)15(8-13)25-21-22-9-12-7-14(16-10-31-11-23-16)20(29)27(2)19(12)26-21;1-4-5(2)3;;/h4,6-11H,1H2,2-3H3,(H,24,28)(H,22,25,26);1,4H2,2-3H3;1H3;/q3*-1;+1.

What are the key properties of lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide?

lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide has a molecular weight of 527.58 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[8-methyl-7-oxo-6-(1,3-thiazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]benzene-6-id-1-yl]prop-2-enamide is sourced from PubChem (CID 171500475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).