methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate

C29H33N9O2 — CID 167682877

About methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate

methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate (PubChem CID 167682877) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate
• PubChem CID: 167682877
• Molecular Formula: C29H33N9O2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.28
• IUPAC Name: methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate
• SMILES: COC(=O)C1CN(CCNc2ccc(Cc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)CCN1
• InChI: InChI=1S/C29H33N9O2/c1-20-4-3-5-23(34-20)28-33-13-11-26(37-28)35-25-10-12-32-27(36-25)18-21-6-8-22(9-7-21)30-14-16-38-17-15-31-24(19-38)29(39)40-2/h3-13,24,30-31H,14-19H2,1-2H3,(H,32,33,35,36,37)
• InChIKey: VUGCTWWEXHVSIR-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 130.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate?

The IUPAC name of methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate (CID 167682877) is methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate.

What is the SMILES notation for methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate?

The canonical SMILES for methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate is COC(=O)C1CN(CCNc2ccc(Cc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)CCN1.

What is the InChIKey of methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate?

The InChIKey is VUGCTWWEXHVSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2/c1-20-4-3-5-23(34-20)28-33-13-11-26(37-28)35-25-10-12-32-27(36-25)18-21-6-8-22(9-7-21)30-14-16-38-17-15-31-24(19-38)29(39)40-2/h3-13,24,30-31H,14-19H2,1-2H3,(H,32,33,35,36,37).

What are the key properties of methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate?

methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate has a molecular weight of 539.64 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]anilino]ethyl]piperazine-2-carboxylate is sourced from PubChem (CID 167682877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).