[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate

C26H30N8O4 — CID 129094652

About [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate

[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate (PubChem CID 129094652) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate
• PubChem CID: 129094652
• Molecular Formula: C26H30N8O4
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate
• SMILES: CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2ccc(NCOC(=O)C3(C)CCC3)nc2)cn1
• InChI: InChI=1S/C26H30N8O4/c1-3-28-25(37)34-22-12-20(32-17-6-4-11-27-13-17)19(15-30-22)23(35)33-18-7-8-21(29-14-18)31-16-38-24(36)26(2)9-5-10-26/h4,6-8,11-15H,3,5,9-10,16H2,1-2H3,(H,29,31)(H,33,35)(H3,28,30,32,34,37)
• InChIKey: KLOSRFXAMITDJJ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 159.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate?

The IUPAC name of [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate (CID 129094652) is [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate.

What is the SMILES notation for [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate?

The canonical SMILES for [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate is CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2ccc(NCOC(=O)C3(C)CCC3)nc2)cn1.

What is the InChIKey of [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate?

The InChIKey is KLOSRFXAMITDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4/c1-3-28-25(37)34-22-12-20(32-17-6-4-11-27-13-17)19(15-30-22)23(35)33-18-7-8-21(29-14-18)31-16-38-24(36)26(2)9-5-10-26/h4,6-8,11-15H,3,5,9-10,16H2,1-2H3,(H,29,31)(H,33,35)(H3,28,30,32,34,37).

What are the key properties of [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate?

[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate has a molecular weight of 518.58 g/mol, XLogP of 4.11, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]-2-pyridinyl]amino]methyl 1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 129094652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).