3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

C27H40N8O2 — CID 10207653

About 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 10207653) has the molecular formula C27H40N8O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
• PubChem CID: 10207653
• Molecular Formula: C27H40N8O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.33
• IUPAC Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
• SMILES: CONC(=O)c1ccc(C)c(Nc2nc(NCCC3CCCN3C)nc(N(C)CC(C)(C)C)c2C#N)c1
• InChI: InChI=1S/C27H40N8O2/c1-18-10-11-19(25(36)33-37-7)15-22(18)30-23-21(16-28)24(35(6)17-27(2,3)4)32-26(31-23)29-13-12-20-9-8-14-34(20)5/h10-11,15,20H,8-9,12-14,17H2,1-7H3,(H,33,36)(H2,29,30,31,32)
• InChIKey: PPUUXGAOWHLONA-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 118.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

The IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 10207653) is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

What is the SMILES notation for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

The canonical SMILES for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(NCCC3CCCN3C)nc(N(C)CC(C)(C)C)c2C#N)c1.

What is the InChIKey of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

The InChIKey is PPUUXGAOWHLONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O2/c1-18-10-11-19(25(36)33-37-7)15-22(18)30-23-21(16-28)24(35(6)17-27(2,3)4)32-26(31-23)29-13-12-20-9-8-14-34(20)5/h10-11,15,20H,8-9,12-14,17H2,1-7H3,(H,33,36)(H2,29,30,31,32).

What are the key properties of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 508.67 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 10207653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).