3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C79H95N21O12 — CID 158180310

About 3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 158180310) has the molecular formula C79H95N21O12 and a molecular weight of 1530.76 g/mol. Its IUPAC name is 3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-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-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 158180310
• Molecular Formula: C79H95N21O12
• Molecular Weight: 1530.76 g/mol
• Exact Mass: 1529.75
• IUPAC Name: 3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-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(CCC4CCCCO4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC4CCCO4)c(C#N)cn3)nc2C=O)C(=O)C1.COC1(CCc2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)CC1
• InChI: InChI=1S/C27H33N7O4.2C26H31N7O4/c1-32-10-11-34(26(36)17-32)16-20-7-9-25(30-23(20)18-35)33(2)27(37)31-24-13-19(21(14-28)15-29-24)6-8-22-5-3-4-12-38-22;1-31-10-11-33(24(35)16-31)15-19-4-5-23(29-21(19)17-34)32(2)25(36)30-22-12-18(20(13-27)14-28-22)6-7-26(37-3)8-9-26;1-31-9-10-33(25(35)16-31)15-19-6-8-24(29-22(19)17-34)32(2)26(36)30-23-12-18(20(13-27)14-28-23)5-7-21-4-3-11-37-21/h7,9,13,15,18,22H,3-6,8,10-12,16-17H2,1-2H3,(H,29,31,37);4-5,12,14,17H,6-11,15-16H2,1-3H3,(H,28,30,36);6,8,12,14,17,21H,3-5,7,9-11,15-16H2,1-2H3,(H,28,30,36)
• InChIKey: FYMUKQOIDYGIMZ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 395.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.76
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-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-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 158180310) is 3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-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-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-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-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-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(CCC4CCCCO4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(CCC4CCCO4)c(C#N)cn3)nc2C=O)C(=O)C1.COC1(CCc2cc(NC(=O)N(C)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)CC1.

What is the InChIKey of 3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The InChIKey is FYMUKQOIDYGIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4.2C26H31N7O4/c1-32-10-11-34(26(36)17-32)16-20-7-9-25(30-23(20)18-35)33(2)27(37)31-24-13-19(21(14-28)15-29-24)6-8-22-5-3-4-12-38-22;1-31-10-11-33(24(35)16-31)15-19-4-5-23(29-21(19)17-34)32(2)25(36)30-22-12-18(20(13-27)14-28-22)6-7-26(37-3)8-9-26;1-31-9-10-33(25(35)16-31)15-19-6-8-24(29-22(19)17-34)32(2)26(36)30-23-12-18(20(13-27)14-28-23)5-7-21-4-3-11-37-21/h7,9,13,15,18,22H,3-6,8,10-12,16-17H2,1-2H3,(H,29,31,37);4-5,12,14,17H,6-11,15-16H2,1-3H3,(H,28,30,36);6,8,12,14,17,21H,3-5,7,9-11,15-16H2,1-2H3,(H,28,30,36).

What are the key properties of 3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 1530.76 g/mol, XLogP of 7.03, 25 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-[2-(1-methoxycyclopropyl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea;3-[5-cyano-4-[2-(oxolan-2-yl)ethyl]-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 158180310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).