N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine

C25H33FN6O2 — CID 146188315

About N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine

N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 146188315) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine
• PubChem CID: 146188315
• Molecular Formula: C25H33FN6O2
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.26
• IUPAC Name: N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine
• SMILES: CNCCNCc1ccc(F)c(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C25H33FN6O2/c1-15-23(22-16(2)32-34-17(22)3)30-25(31-24(15)29-19-7-11-33-12-8-19)20-13-18(5-6-21(20)26)14-28-10-9-27-4/h5-6,13,19,27-28H,7-12,14H2,1-4H3,(H,29,30,31)
• InChIKey: BAYFFSWGRWXING-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 97.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
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 N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine?

The IUPAC name of N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine (CID 146188315) is N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine.

What is the SMILES notation for N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine?

The canonical SMILES for N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1ccc(F)c(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine?

The InChIKey is BAYFFSWGRWXING-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-15-23(22-16(2)32-34-17(22)3)30-25(31-24(15)29-19-7-11-33-12-8-19)20-13-18(5-6-21(20)26)14-28-10-9-27-4/h5-6,13,19,27-28H,7-12,14H2,1-4H3,(H,29,30,31).

What are the key properties of N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine?

N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 468.58 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 146188315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).