2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate

C27H29N9O2 — CID 167575508

About 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate

2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate (PubChem CID 167575508) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate
• PubChem CID: 167575508
• Molecular Formula: C27H29N9O2
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4cc(C(=O)OCCN5CCNCC5)ccn4)n3)n2)n1
• InChI: InChI=1S/C27H29N9O2/c1-19-3-2-4-22(32-19)26-31-10-7-24(35-26)33-23-6-9-30-25(34-23)18-21-17-20(5-8-29-21)27(37)38-16-15-36-13-11-28-12-14-36/h2-10,17,28H,11-16,18H2,1H3,(H,30,31,33,34,35)
• InChIKey: GLWZHOZCDCLCGC-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 130.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate?

The IUPAC name of 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate (CID 167575508) is 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate.

What is the SMILES notation for 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate?

The canonical SMILES for 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4cc(C(=O)OCCN5CCNCC5)ccn4)n3)n2)n1.

What is the InChIKey of 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate?

The InChIKey is GLWZHOZCDCLCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-19-3-2-4-22(32-19)26-31-10-7-24(35-26)33-23-6-9-30-25(34-23)18-21-17-20(5-8-29-21)27(37)38-16-15-36-13-11-28-12-14-36/h2-10,17,28H,11-16,18H2,1H3,(H,30,31,33,34,35).

What are the key properties of 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate?

2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperazin-1-ylethyl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 167575508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).