2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate

C34H43N9O2 — CID 166783722

About 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate

2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate (PubChem CID 166783722) has the molecular formula C34H43N9O2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate
• PubChem CID: 166783722
• Molecular Formula: C34H43N9O2
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.35
• IUPAC Name: 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate
• SMILES: CCCC(CNC)COC(=O)[C@@H]1CCCN(Cc2ccc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)C1
• InChI: InChI=1S/C34H43N9O2/c1-4-7-26(20-35-3)23-45-33(44)27-9-6-19-43(22-27)21-25-11-13-28(14-12-25)39-34-37-18-16-31(42-34)40-30-15-17-36-32(41-30)29-10-5-8-24(2)38-29/h5,8,10-18,26-27,35H,4,6-7,9,19-23H2,1-3H3,(H2,36,37,39,40,41,42)/t26?,27-/m1/s1
• InChIKey: JBNXCYHXEJUOTI-SSYAZFEXSA-N
• XLogP: 5.52
• TPSA: 130.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate?

The IUPAC name of 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate (CID 166783722) is 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate.

What is the SMILES notation for 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate?

The canonical SMILES for 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate is CCCC(CNC)COC(=O)[C@@H]1CCCN(Cc2ccc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cc2)C1.

What is the InChIKey of 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate?

The InChIKey is JBNXCYHXEJUOTI-SSYAZFEXSA-N. The full InChI is InChI=1S/C34H43N9O2/c1-4-7-26(20-35-3)23-45-33(44)27-9-6-19-43(22-27)21-25-11-13-28(14-12-25)39-34-37-18-16-31(42-34)40-30-15-17-36-32(41-30)29-10-5-8-24(2)38-29/h5,8,10-18,26-27,35H,4,6-7,9,19-23H2,1-3H3,(H2,36,37,39,40,41,42)/t26?,27-/m1/s1.

What are the key properties of 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate?

2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate has a molecular weight of 609.78 g/mol, XLogP of 5.52, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylaminomethyl)pentyl (3R)-1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 166783722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).