3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea

C82H97N21O10 — CID 157105233

About 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea

3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea (PubChem CID 157105233) has the molecular formula C82H97N21O10 and a molecular weight of 1536.81 g/mol. Its IUPAC name is 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea
• PubChem CID: 157105233
• Molecular Formula: C82H97N21O10
• Molecular Weight: 1536.81 g/mol
• Exact Mass: 1535.77
• IUPAC Name: 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea
• SMILES: CCN(C(=O)Nc1cc(CCC2CC2)c(C#N)cn1)c1ccc(CN2CCN(C)CC2=O)c(C=O)n1.CN1CCN(Cc2ccc(N(C(=O)Nc3cc(CCC4CC4)c(C#N)cn3)C3CC3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(CC3CCOC3)C(=O)Nc3cc(CCC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C29H35N7O4.C27H31N7O3.C26H31N7O3/c1-34-9-10-35(28(38)17-34)16-23-6-7-27(32-25(23)18-37)36(15-21-8-11-40-19-21)29(39)33-26-12-22(5-4-20-2-3-20)24(13-30)14-31-26;1-32-10-11-33(26(36)16-32)15-20-6-9-25(30-23(20)17-35)34(22-7-8-22)27(37)31-24-12-19(5-4-18-2-3-18)21(13-28)14-29-24;1-3-33(26(36)30-23-12-19(7-6-18-4-5-18)21(13-27)14-28-23)24-9-8-20(22(17-34)29-24)15-32-11-10-31(2)16-25(32)35/h6-7,12,14,18,20-21H,2-5,8-11,15-17,19H2,1H3,(H,31,33,39);6,9,12,14,17-18,22H,2-5,7-8,10-11,15-16H2,1H3,(H,29,31,37);8-9,12,14,17-18H,3-7,10-11,15-16H2,1-2H3,(H,28,30,36)
• InChIKey: AGFGXOYWOQZKFD-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 376.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.81
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea?

The IUPAC name of 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea (CID 157105233) is 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea.

What is the SMILES notation for 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea?

The canonical SMILES for 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea is CCN(C(=O)Nc1cc(CCC2CC2)c(C#N)cn1)c1ccc(CN2CCN(C)CC2=O)c(C=O)n1.CN1CCN(Cc2ccc(N(C(=O)Nc3cc(CCC4CC4)c(C#N)cn3)C3CC3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(CC3CCOC3)C(=O)Nc3cc(CCC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.

What is the InChIKey of 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea?

The InChIKey is AGFGXOYWOQZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4.C27H31N7O3.C26H31N7O3/c1-34-9-10-35(28(38)17-34)16-23-6-7-27(32-25(23)18-37)36(15-21-8-11-40-19-21)29(39)33-26-12-22(5-4-20-2-3-20)24(13-30)14-31-26;1-32-10-11-33(26(36)16-32)15-20-6-9-25(30-23(20)17-35)34(22-7-8-22)27(37)31-24-12-19(5-4-18-2-3-18)21(13-28)14-29-24;1-3-33(26(36)30-23-12-19(7-6-18-4-5-18)21(13-27)14-28-23)24-9-8-20(22(17-34)29-24)15-32-11-10-31(2)16-25(32)35/h6-7,12,14,18,20-21H,2-5,8-11,15-17,19H2,1H3,(H,31,33,39);6,9,12,14,17-18,22H,2-5,7-8,10-11,15-16H2,1H3,(H,29,31,37);8-9,12,14,17-18H,3-7,10-11,15-16H2,1-2H3,(H,28,30,36).

What are the key properties of 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea?

3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea has a molecular weight of 1536.81 g/mol, XLogP of 8.67, 28 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-cyclopropyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-ethyl-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]urea;3-[5-cyano-4-(2-cyclopropylethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-(oxolan-3-ylmethyl)urea is sourced from PubChem (CID 157105233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).