5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide

C25H33BrN6O2 — CID 145431239

About 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide

5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide (PubChem CID 145431239) has the molecular formula C25H33BrN6O2 and a molecular weight of 529.48 g/mol. Its IUPAC name is 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide.

Molecular Properties

• Compound Name: 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide
• PubChem CID: 145431239
• Molecular Formula: C25H33BrN6O2
• Molecular Weight: 529.48 g/mol
• Exact Mass: 528.18
• IUPAC Name: 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide
• SMILES: CC1C2C=CC(C2)C1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1Br.NC=O
• InChI: InChI=1S/C24H30BrN5O.CH3NO/c1-16-17-4-5-18(14-17)22(16)28-23-21(25)15-26-24(29-23)27-19-6-8-20(9-7-19)31-13-12-30-10-2-3-11-30;2-1-3/h4-9,15-18,22H,2-3,10-14H2,1H3,(H2,26,27,28,29);1H,(H2,2,3)
• InChIKey: UCSGAULWZXDMCZ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide?

The IUPAC name of 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide (CID 145431239) is 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide.

What is the SMILES notation for 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide?

The canonical SMILES for 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide is CC1C2C=CC(C2)C1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1Br.NC=O.

What is the InChIKey of 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide?

The InChIKey is UCSGAULWZXDMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5O.CH3NO/c1-16-17-4-5-18(14-17)22(16)28-23-21(25)15-26-24(29-23)27-19-6-8-20(9-7-19)31-13-12-30-10-2-3-11-30;2-1-3/h4-9,15-18,22H,2-3,10-14H2,1H3,(H2,26,27,28,29);1H,(H2,2,3).

What are the key properties of 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide?

5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide has a molecular weight of 529.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(3-methyl-2-bicyclo[2.2.1]hept-5-enyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;formamide is sourced from PubChem (CID 145431239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).