1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

C34H45N9O2 — CID 77148878

About 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 77148878) has the molecular formula C34H45N9O2 and a molecular weight of 611.80 g/mol. Its IUPAC name is 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• PubChem CID: 77148878
• Molecular Formula: C34H45N9O2
• Molecular Weight: 611.80 g/mol
• Exact Mass: 611.37
• IUPAC Name: 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
• SMILES: CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C5CC5)CC4)cc3)cc2)nc(N2C(C)CCC2C)n1
• InChI: InChI=1S/C34H45N9O2/c1-23-4-5-24(2)43(23)33-38-31(37-32(39-33)42-20-21-45-22-25(42)3)26-6-8-27(9-7-26)35-34(44)36-28-10-12-29(13-11-28)40-16-18-41(19-17-40)30-14-15-30/h6-13,23-25,30H,4-5,14-22H2,1-3H3,(H2,35,36,44)
• InChIKey: MSKTWADFQPCJJS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 101.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.80
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 77148878) is 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C5CC5)CC4)cc3)cc2)nc(N2C(C)CCC2C)n1.

What is the InChIKey of 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

The InChIKey is MSKTWADFQPCJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O2/c1-23-4-5-24(2)43(23)33-38-31(37-32(39-33)42-20-21-45-22-25(42)3)26-6-8-27(9-7-26)35-34(44)36-28-10-12-29(13-11-28)40-16-18-41(19-17-40)30-14-15-30/h6-13,23-25,30H,4-5,14-22H2,1-3H3,(H2,35,36,44).

What are the key properties of 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?

1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 611.80 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 77148878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).