3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide

C40H51BrN10O3 — CID 90743396

About 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide

3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide (PubChem CID 90743396) has the molecular formula C40H51BrN10O3 and a molecular weight of 799.82 g/mol. Its IUPAC name is 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide
• PubChem CID: 90743396
• Molecular Formula: C40H51BrN10O3
• Molecular Weight: 799.82 g/mol
• Exact Mass: 798.33
• IUPAC Name: 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide
• SMILES: C#Cc1cnc(Nc2cc(C(=O)NC)ccc2C)nc1N(C)CC(C)(C)C.CNC(=O)c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)ncc2Br)c1
• InChI: InChI=1S/C21H27N5O.C19H24BrN5O2/c1-8-15-12-23-20(25-18(15)26(7)13-21(3,4)5)24-17-11-16(19(27)22-6)10-9-14(17)2;1-12-4-5-13(18(26)21-2)10-16(12)23-17-15(20)11-22-19(24-17)27-14-6-8-25(3)9-7-14/h1,9-12H,13H2,2-7H3,(H,22,27)(H,23,24,25);4-5,10-11,14H,6-9H2,1-3H3,(H,21,26)(H,22,23,24)
• InChIKey: RHJNKLKIUZWZJO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 149.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.82
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide?

The IUPAC name of 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide (CID 90743396) is 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide.

What is the SMILES notation for 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide?

The canonical SMILES for 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide is C#Cc1cnc(Nc2cc(C(=O)NC)ccc2C)nc1N(C)CC(C)(C)C.CNC(=O)c1ccc(C)c(Nc2nc(OC3CCN(C)CC3)ncc2Br)c1.

What is the InChIKey of 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide?

The InChIKey is RHJNKLKIUZWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.C19H24BrN5O2/c1-8-15-12-23-20(25-18(15)26(7)13-21(3,4)5)24-17-11-16(19(27)22-6)10-9-14(17)2;1-12-4-5-13(18(26)21-2)10-16(12)23-17-15(20)11-22-19(24-17)27-14-6-8-25(3)9-7-14/h1,9-12H,13H2,2-7H3,(H,22,27)(H,23,24,25);4-5,10-11,14H,6-9H2,1-3H3,(H,21,26)(H,22,23,24).

What are the key properties of 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide?

3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 799.82 g/mol, XLogP of 6.48, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-(1-methylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynylpyrimidin-2-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 90743396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).