1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

C34H43N9O3 — CID 77248571

About 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 77248571) has the molecular formula C34H43N9O3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
• PubChem CID: 77248571
• Molecular Formula: C34H43N9O3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.35
• IUPAC Name: 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
• SMILES: CC1CCC(C)N1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CC3CCC(C2)O3)n1
• InChI: InChI=1S/C34H43N9O3/c1-22-4-5-23(2)43(22)33-38-30(37-32(39-33)42-20-28-14-15-29(21-42)46-28)24-6-10-26(11-7-24)35-34(45)36-27-12-8-25(9-13-27)31(44)41-18-16-40(3)17-19-41/h6-13,22-23,28-29H,4-5,14-21H2,1-3H3,(H2,35,36,45)
• InChIKey: CYKMLHPQKSLNEM-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 119.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 77248571) is 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is CC1CCC(C)N1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CC3CCC(C2)O3)n1.

What is the InChIKey of 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

The InChIKey is CYKMLHPQKSLNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O3/c1-22-4-5-23(2)43(22)33-38-30(37-32(39-33)42-20-28-14-15-29(21-42)46-28)24-6-10-26(11-7-24)35-34(45)36-27-12-8-25(9-13-27)31(44)41-18-16-40(3)17-19-41/h6-13,22-23,28-29H,4-5,14-21H2,1-3H3,(H2,35,36,45).

What are the key properties of 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?

1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 625.78 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 77248571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).