2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

C28H33N9O — CID 166035857

About 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine

2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 166035857) has the molecular formula C28H33N9O and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• PubChem CID: 166035857
• Molecular Formula: C28H33N9O
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.28
• IUPAC Name: 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
• SMILES: COc1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1CN1CC(C)NC(C)C1
• InChI: InChI=1S/C28H33N9O/c1-18-6-5-7-23(32-18)27-29-12-10-25(35-27)34-26-11-13-30-28(36-26)33-22-8-9-24(38-4)21(14-22)17-37-15-19(2)31-20(3)16-37/h5-14,19-20,31H,15-17H2,1-4H3,(H2,29,30,33,34,35,36)
• InChIKey: AZEIFLJHNGOXFC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 113.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine (CID 166035857) is 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is COc1ccc(Nc2nccc(Nc3ccnc(-c4cccc(C)n4)n3)n2)cc1CN1CC(C)NC(C)C1.

What is the InChIKey of 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

The InChIKey is AZEIFLJHNGOXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O/c1-18-6-5-7-23(32-18)27-29-12-10-25(35-27)34-26-11-13-30-28(36-26)33-22-8-9-24(38-4)21(14-22)17-37-15-19(2)31-20(3)16-37/h5-14,19-20,31H,15-17H2,1-4H3,(H2,29,30,33,34,35,36).

What are the key properties of 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine?

2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 511.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166035857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).