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

C24H34N8O2 — CID 58928527

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

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 58928527) has the molecular formula C24H34N8O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
• PubChem CID: 58928527
• Molecular Formula: C24H34N8O2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.28
• IUPAC Name: 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
• SMILES: CONC(=O)c1ccc(C)c(Nc2nc(N[C@@H]3CCNC3)nc(N(C)CC(C)(C)C)c2C#N)c1
• InChI: InChI=1S/C24H34N8O2/c1-15-7-8-16(22(33)31-34-6)11-19(15)28-20-18(12-25)21(32(5)14-24(2,3)4)30-23(29-20)27-17-9-10-26-13-17/h7-8,11,17,26H,9-10,13-14H2,1-6H3,(H,31,33)(H2,27,28,29,30)/t17-/m1/s1
• InChIKey: UHDVMBPCTMXDQZ-QGZVFWFLSA-N
• XLogP: 2.95
• TPSA: 127.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
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-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

The IUPAC name of 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 58928527) is 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide.

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

The canonical SMILES for 3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(N[C@@H]3CCNC3)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-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide?

The InChIKey is UHDVMBPCTMXDQZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H34N8O2/c1-15-7-8-16(22(33)31-34-6)11-19(15)28-20-18(12-25)21(32(5)14-24(2,3)4)30-23(29-20)27-17-9-10-26-13-17/h7-8,11,17,26H,9-10,13-14H2,1-6H3,(H,31,33)(H2,27,28,29,30)/t17-/m1/s1.

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

3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 466.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 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-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 58928527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).