N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide

C21H25N7O4S — CID 123230372

About N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide

N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide (PubChem CID 123230372) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 123230372
• Molecular Formula: C21H25N7O4S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.17
• IUPAC Name: N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide
• SMILES: CN(C1N=CCC=C1CNc1c(C#N)cnc2[nH]c(C(=O)N3CCOCC3)cc12)S(C)(=O)=O
• InChI: InChI=1S/C21H25N7O4S/c1-27(33(2,30)31)20-14(4-3-5-23-20)12-24-18-15(11-22)13-25-19-16(18)10-17(26-19)21(29)28-6-8-32-9-7-28/h4-5,10,13,20H,3,6-9,12H2,1-2H3,(H2,24,25,26)
• InChIKey: PKDCKTFAQAXURN-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 143.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide (CID 123230372) is N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide is CN(C1N=CCC=C1CNc1c(C#N)cnc2[nH]c(C(=O)N3CCOCC3)cc12)S(C)(=O)=O.

What is the InChIKey of N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is PKDCKTFAQAXURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-27(33(2,30)31)20-14(4-3-5-23-20)12-24-18-15(11-22)13-25-19-16(18)10-17(26-19)21(29)28-6-8-32-9-7-28/h4-5,10,13,20H,3,6-9,12H2,1-2H3,(H2,24,25,26).

What are the key properties of N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide?

N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 471.54 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-cyano-2-(morpholine-4-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2,5-dihydropyridin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123230372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).