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

C27H40N8O — CID 10278211

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

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 10278211) has the molecular formula C27H40N8O and a molecular weight of 492.67 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,4-dimethylbenzamide.

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,4-dimethylbenzamide
• PubChem CID: 10278211
• Molecular Formula: C27H40N8O
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.33
• IUPAC Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
• SMILES: CNC(=O)c1ccc(C)c(Nc2nc(NCCC3CCCN3C)nc(N(C)CC(C)(C)C)c2C#N)c1
• InChI: InChI=1S/C27H40N8O/c1-18-10-11-19(25(36)29-5)15-22(18)31-23-21(16-28)24(35(7)17-27(2,3)4)33-26(32-23)30-13-12-20-9-8-14-34(20)6/h10-11,15,20H,8-9,12-14,17H2,1-7H3,(H,29,36)(H2,30,31,32,33)
• InChIKey: VCAUFUTYWUVMRH-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 109.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,4-dimethylbenzamide?

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,4-dimethylbenzamide (CID 10278211) is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

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,4-dimethylbenzamide?

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,4-dimethylbenzamide is CNC(=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,4-dimethylbenzamide?

The InChIKey is VCAUFUTYWUVMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O/c1-18-10-11-19(25(36)29-5)15-22(18)31-23-21(16-28)24(35(7)17-27(2,3)4)33-26(32-23)30-13-12-20-9-8-14-34(20)6/h10-11,15,20H,8-9,12-14,17H2,1-7H3,(H,29,36)(H2,30,31,32,33).

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,4-dimethylbenzamide?

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 492.67 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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,4-dimethylbenzamide is sourced from PubChem (CID 10278211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).