ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate

C32H43N7O5 — CID 129024048

About ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate

ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate (PubChem CID 129024048) has the molecular formula C32H43N7O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate
• PubChem CID: 129024048
• Molecular Formula: C32H43N7O5
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.33
• IUPAC Name: ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate
• SMILES: [H]/N=C(/c1c(-c2ccc(N(CCOC)CCOC)nc2)cc(C(=O)OCC)nc1Nc1ccnc(N2CCOCC2)c1)C(C)C
• InChI: InChI=1S/C32H43N7O5/c1-6-44-32(40)26-20-25(23-7-8-27(35-21-23)38(11-15-41-4)12-16-42-5)29(30(33)22(2)3)31(37-26)36-24-9-10-34-28(19-24)39-13-17-43-18-14-39/h7-10,19-22,33H,6,11-18H2,1-5H3,(H,34,36,37)/b33-30+
• InChIKey: TZAWQQJUYOQXLG-KKYHWDRJSA-N
• XLogP: 4.42
• TPSA: 135.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate?

The IUPAC name of ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate (CID 129024048) is ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate?

The canonical SMILES for ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N(CCOC)CCOC)nc2)cc(C(=O)OCC)nc1Nc1ccnc(N2CCOCC2)c1)C(C)C.

What is the InChIKey of ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate?

The InChIKey is TZAWQQJUYOQXLG-KKYHWDRJSA-N. The full InChI is InChI=1S/C32H43N7O5/c1-6-44-32(40)26-20-25(23-7-8-27(35-21-23)38(11-15-41-4)12-16-42-5)29(30(33)22(2)3)31(37-26)36-24-9-10-34-28(19-24)39-13-17-43-18-14-39/h7-10,19-22,33H,6,11-18H2,1-5H3,(H,34,36,37)/b33-30+.

What are the key properties of ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate?

ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 4.42, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 129024048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).