methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate

C29H31N7O3 — CID 166719423

About methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate

methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 166719423) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 166719423
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(c2ccc(CN(Cc3ncccn3)C(=O)c3ccc4nc(N)c(C)cc4c3)nc2)CC1
• InChI: InChI=1S/C29H31N7O3/c1-19-14-23-15-21(5-7-25(23)34-27(19)30)28(37)36(18-26-31-10-3-11-32-26)17-24-6-4-22(16-33-24)20-8-12-35(13-9-20)29(38)39-2/h3-7,10-11,14-16,20H,8-9,12-13,17-18H2,1-2H3,(H2,30,34)
• InChIKey: QMMOAHBHFMTVLQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 127.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate (CID 166719423) is methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate is COC(=O)N1CCC(c2ccc(CN(Cc3ncccn3)C(=O)c3ccc4nc(N)c(C)cc4c3)nc2)CC1.

What is the InChIKey of methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate?

The InChIKey is QMMOAHBHFMTVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-19-14-23-15-21(5-7-25(23)34-27(19)30)28(37)36(18-26-31-10-3-11-32-26)17-24-6-4-22(16-33-24)20-8-12-35(13-9-20)29(38)39-2/h3-7,10-11,14-16,20H,8-9,12-13,17-18H2,1-2H3,(H2,30,34).

What are the key properties of methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate?

methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[[(2-amino-3-methylquinoline-6-carbonyl)-(pyrimidin-2-ylmethyl)amino]methyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 166719423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).