3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C76H92N24O12 — CID 160586438

About 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 160586438) has the molecular formula C76H92N24O12 and a molecular weight of 1533.73 g/mol. Its IUPAC name is 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 160586438
• Molecular Formula: C76H92N24O12
• Molecular Weight: 1533.73 g/mol
• Exact Mass: 1532.73
• IUPAC Name: 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• SMILES: CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCOCC4)c(C#N)cn3)nc2C=O)C(=O)C1.COC1CCN(c2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)CC1.C[C@@H]1CN(c2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)C[C@H](C)O1
• InChI: InChI=1S/2C26H32N8O4.C24H28N8O4/c1-17-12-34(13-18(2)38-17)22-9-23(28-11-20(22)10-27)30-26(37)32(4)24-6-5-19(21(16-35)29-24)14-33-8-7-31(3)15-25(33)36;1-31-10-11-34(25(36)16-31)15-18-4-5-24(29-21(18)17-35)32(2)26(37)30-23-12-22(19(13-27)14-28-23)33-8-6-20(38-3)7-9-33;1-29-5-6-32(23(34)15-29)14-17-3-4-22(27-19(17)16-33)30(2)24(35)28-21-11-20(18(12-25)13-26-21)31-7-9-36-10-8-31/h5-6,9,11,16-18H,7-8,12-15H2,1-4H3,(H,28,30,37);4-5,12,14,17,20H,6-11,15-16H2,1-3H3,(H,28,30,37);3-4,11,13,16H,5-10,14-15H2,1-2H3,(H,26,28,35)/t17-,18+
• InChIKey: RCLKZUGMFZMDPX-ULEYXFCOSA-N
• XLogP: 4.37
• TPSA: 405.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1533.73
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The IUPAC name of 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 160586438) is 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

What is the SMILES notation for 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The canonical SMILES for 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(N4CCOCC4)c(C#N)cn3)nc2C=O)C(=O)C1.COC1CCN(c2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)CC1.C[C@@H]1CN(c2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)C[C@H](C)O1.

What is the InChIKey of 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The InChIKey is RCLKZUGMFZMDPX-ULEYXFCOSA-N. The full InChI is InChI=1S/2C26H32N8O4.C24H28N8O4/c1-17-12-34(13-18(2)38-17)22-9-23(28-11-20(22)10-27)30-26(37)32(4)24-6-5-19(21(16-35)29-24)14-33-8-7-31(3)15-25(33)36;1-31-10-11-34(25(36)16-31)15-18-4-5-24(29-21(18)17-35)32(2)26(37)30-23-12-22(19(13-27)14-28-23)33-8-6-20(38-3)7-9-33;1-29-5-6-32(23(34)15-29)14-17-3-4-22(27-19(17)16-33)30(2)24(35)28-21-11-20(18(12-25)13-26-21)31-7-9-36-10-8-31/h5-6,9,11,16-18H,7-8,12-15H2,1-4H3,(H,28,30,37);4-5,12,14,17,20H,6-11,15-16H2,1-3H3,(H,28,30,37);3-4,11,13,16H,5-10,14-15H2,1-2H3,(H,26,28,35)/t17-,18+;;.

What are the key properties of 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 1533.73 g/mol, XLogP of 4.37, 19 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-(4-methoxypiperidin-1-yl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 160586438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).