1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

C59H76N18O6 — CID 90931097

About 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (PubChem CID 90931097) has the molecular formula C59H76N18O6 and a molecular weight of 1133.38 g/mol. Its IUPAC name is 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
• PubChem CID: 90931097
• Molecular Formula: C59H76N18O6
• Molecular Weight: 1133.38 g/mol
• Exact Mass: 1132.62
• IUPAC Name: 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
• SMILES: CC1COCCN1c1nc(-c2ccc(N(C(=O)Nc3ccc(CN(C)C)cc3)N(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)c3ccc(-c4nc(N5CCOCC5C)nc(N5CCOCC5C)n4)cc3)cc2)nc(N2CCOCC2C)n1
• InChI: InChI=1S/C59H76N18O6/c1-40-36-80-30-26-72(40)54-63-52(64-55(67-54)73-27-31-81-37-41(73)2)45-10-17-49(18-11-45)76(58(78)61-47-14-8-44(9-15-47)35-69(5)6)77(59(79)62-48-16-21-51(60-34-48)71-24-22-70(7)23-25-71)50-19-12-46(13-20-50)53-65-56(74-28-32-82-38-42(74)3)68-57(66-53)75-29-33-83-39-43(75)4/h8-21,34,40-43H,22-33,35-39H2,1-7H3,(H,61,78)(H,62,79)
• InChIKey: MJLKWBMEEHUVLZ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 214.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.38
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (CID 90931097) is 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is CC1COCCN1c1nc(-c2ccc(N(C(=O)Nc3ccc(CN(C)C)cc3)N(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)c3ccc(-c4nc(N5CCOCC5C)nc(N5CCOCC5C)n4)cc3)cc2)nc(N2CCOCC2C)n1.

What is the InChIKey of 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?

The InChIKey is MJLKWBMEEHUVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H76N18O6/c1-40-36-80-30-26-72(40)54-63-52(64-55(67-54)73-27-31-81-37-41(73)2)45-10-17-49(18-11-45)76(58(78)61-47-14-8-44(9-15-47)35-69(5)6)77(59(79)62-48-16-21-51(60-34-48)71-24-22-70(7)23-25-71)50-19-12-46(13-20-50)53-65-56(74-28-32-82-38-42(74)3)68-57(66-53)75-29-33-83-39-43(75)4/h8-21,34,40-43H,22-33,35-39H2,1-7H3,(H,61,78)(H,62,79).

What are the key properties of 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?

1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea has a molecular weight of 1133.38 g/mol, XLogP of 6.19, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]-N-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]anilino]-1-[4-[4,6-bis(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 90931097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).