(2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

C22H26N6O2 — CID 90435256

About (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 90435256) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
• PubChem CID: 90435256
• Molecular Formula: C22H26N6O2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.21
• IUPAC Name: (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
• SMILES: CC(=O)N1c2ccc(C(=O)NCCC#N)cc2[C@H](Nc2nccc(C)n2)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C22H26N6O2/c1-13-8-11-25-22(26-13)27-20-14(2)15(3)28(16(4)29)19-7-6-17(12-18(19)20)21(30)24-10-5-9-23/h6-8,11-12,14-15,20H,5,10H2,1-4H3,(H,24,30)(H,25,26,27)/t14-,15-,20+/m0/s1
• InChIKey: LCALOFKDBGWYRD-AUSJPIAWSA-N
• XLogP: 2.97
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The IUPAC name of (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 90435256) is (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

What is the SMILES notation for (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The canonical SMILES for (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is CC(=O)N1c2ccc(C(=O)NCCC#N)cc2[C@H](Nc2nccc(C)n2)[C@@H](C)[C@@H]1C.

What is the InChIKey of (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The InChIKey is LCALOFKDBGWYRD-AUSJPIAWSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-13-8-11-25-22(26-13)27-20-14(2)15(3)28(16(4)29)19-7-6-17(12-18(19)20)21(30)24-10-5-9-23/h6-8,11-12,14-15,20H,5,10H2,1-4H3,(H,24,30)(H,25,26,27)/t14-,15-,20+/m0/s1.

What are the key properties of (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

(2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 90435256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).