4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine

C25H26FN9O — CID 90431575

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine (PubChem CID 90431575) has the molecular formula C25H26FN9O and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
• PubChem CID: 90431575
• Molecular Formula: C25H26FN9O
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.22
• IUPAC Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
• SMILES: Cc1cc2c(F)c(Oc3nc(NCCCn4ccnc4)cc(Nc4cc(C5CC5)[nH]n4)n3)ccc2[nH]1
• InChI: InChI=1S/C25H26FN9O/c1-15-11-17-18(29-15)5-6-20(24(17)26)36-25-31-21(28-7-2-9-35-10-8-27-14-35)13-22(32-25)30-23-12-19(33-34-23)16-3-4-16/h5-6,8,10-14,16,29H,2-4,7,9H2,1H3,(H3,28,30,31,32,33,34)
• InChIKey: ZURHBMKTMUBZQA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 121.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine (CID 90431575) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine is Cc1cc2c(F)c(Oc3nc(NCCCn4ccnc4)cc(Nc4cc(C5CC5)[nH]n4)n3)ccc2[nH]1.

What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine?

The InChIKey is ZURHBMKTMUBZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O/c1-15-11-17-18(29-15)5-6-20(24(17)26)36-25-31-21(28-7-2-9-35-10-8-27-14-35)13-22(32-25)30-23-12-19(33-34-23)16-3-4-16/h5-6,8,10-14,16,29H,2-4,7,9H2,1H3,(H3,28,30,31,32,33,34).

What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine?

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine has a molecular weight of 487.54 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90431575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).