ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate

C23H30N6O4 — CID 142640041

About ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate

ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate (PubChem CID 142640041) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate
• PubChem CID: 142640041
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)c1ccc(C(=O)N2CCN(c3ncccc3NC(C)C)CC2)nc1
• InChI: InChI=1S/C23H30N6O4/c1-4-33-20(30)15-26-22(31)17-7-8-19(25-14-17)23(32)29-12-10-28(11-13-29)21-18(27-16(2)3)6-5-9-24-21/h5-9,14,16,27H,4,10-13,15H2,1-3H3,(H,26,31)
• InChIKey: BNRZJGLQPZYVPV-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate (CID 142640041) is ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1ccc(C(=O)N2CCN(c3ncccc3NC(C)C)CC2)nc1.

What is the InChIKey of ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate?

The InChIKey is BNRZJGLQPZYVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-4-33-20(30)15-26-22(31)17-7-8-19(25-14-17)23(32)29-12-10-28(11-13-29)21-18(27-16(2)3)6-5-9-24-21/h5-9,14,16,27H,4,10-13,15H2,1-3H3,(H,26,31).

What are the key properties of ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate?

ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate has a molecular weight of 454.53 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 142640041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).