5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C25H30FN9O — CID 67161241

About 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 67161241) has the molecular formula C25H30FN9O and a molecular weight of 491.58 g/mol. Its IUPAC name is 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 67161241
• Molecular Formula: C25H30FN9O
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.26
• IUPAC Name: 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: CC(C)c1cc(Nc2nc(N)nc(N3CCN(C)CC3)c2Cc2cc(-c3ccc(F)cc3)no2)n[nH]1
• InChI: InChI=1S/C25H30FN9O/c1-15(2)20-14-22(32-31-20)28-23-19(24(30-25(27)29-23)35-10-8-34(3)9-11-35)12-18-13-21(33-36-18)16-4-6-17(26)7-5-16/h4-7,13-15H,8-12H2,1-3H3,(H4,27,28,29,30,31,32)
• InChIKey: YEISWTCVMTZECB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 125.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 67161241) is 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is CC(C)c1cc(Nc2nc(N)nc(N3CCN(C)CC3)c2Cc2cc(-c3ccc(F)cc3)no2)n[nH]1.

What is the InChIKey of 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is YEISWTCVMTZECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN9O/c1-15(2)20-14-22(32-31-20)28-23-19(24(30-25(27)29-23)35-10-8-34(3)9-11-35)12-18-13-21(33-36-18)16-4-6-17(26)7-5-16/h4-7,13-15H,8-12H2,1-3H3,(H4,27,28,29,30,31,32).

What are the key properties of 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 491.58 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67161241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).