2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine

C26H21FN6O2 — CID 129169681

About 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine (PubChem CID 129169681) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine
• PubChem CID: 129169681
• Molecular Formula: C26H21FN6O2
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.17
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine
• SMILES: COc1c#cc(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2C)cc1
• InChI: InChI=1S/C26H21FN6O2/c1-17-14-28-26(30-25(17)29-15-18-7-9-20(34-2)10-8-18)23-13-24(22-11-12-35-32-22)33(31-23)16-19-5-3-4-6-21(19)27/h3-7,9,11-14H,15-16H2,1-2H3,(H,28,29,30)
• InChIKey: VVAMXBISRPNHLV-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine?

The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine (CID 129169681) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine.

What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine?

The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine is COc1c#cc(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2C)cc1.

What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine?

The InChIKey is VVAMXBISRPNHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-17-14-28-26(30-25(17)29-15-18-7-9-20(34-2)10-8-18)23-13-24(22-11-12-35-32-22)33(31-23)16-19-5-3-4-6-21(19)27/h3-7,9,11-14H,15-16H2,1-2H3,(H,28,29,30).

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine?

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine has a molecular weight of 468.49 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 129169681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).