4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C22H27N7O4 — CID 139397973

About 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 139397973) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• PubChem CID: 139397973
• Molecular Formula: C22H27N7O4
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.21
• IUPAC Name: 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• SMILES: COCCOc1nc(C(=O)NC2COC2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
• InChI: InChI=1S/C22H27N7O4/c1-31-9-10-33-22-27-19(20(30)25-15-12-32-13-15)26-21(28-22)29-7-4-14(5-8-29)17-11-24-18-16(17)3-2-6-23-18/h2-3,6,11,14-15H,4-5,7-10,12-13H2,1H3,(H,23,24)(H,25,30)
• InChIKey: ZPPNIHRNSFEIRK-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 139397973) is 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is COCCOc1nc(C(=O)NC2COC2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.

What is the InChIKey of 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The InChIKey is ZPPNIHRNSFEIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-31-9-10-33-22-27-19(20(30)25-15-12-32-13-15)26-21(28-22)29-7-4-14(5-8-29)17-11-24-18-16(17)3-2-6-23-18/h2-3,6,11,14-15H,4-5,7-10,12-13H2,1H3,(H,23,24)(H,25,30).

What are the key properties of 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyethoxy)-N-(oxetan-3-yl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 139397973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).