4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

C24H23N9O2 — CID 23642169

About 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 23642169) has the molecular formula C24H23N9O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• PubChem CID: 23642169
• Molecular Formula: C24H23N9O2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.20
• IUPAC Name: 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
• SMILES: COc1cccc(CCc2cc(Nc3ccnc(NCc4cc(-c5ncccn5)no4)n3)n[nH]2)c1
• InChI: InChI=1S/C24H23N9O2/c1-34-18-5-2-4-16(12-18)6-7-17-13-22(32-31-17)29-21-8-11-27-24(30-21)28-15-19-14-20(33-35-19)23-25-9-3-10-26-23/h2-5,8-14H,6-7,15H2,1H3,(H3,27,28,29,30,31,32)
• InChIKey: DSJWCYPOOSXKJQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 139.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 23642169) is 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is COc1cccc(CCc2cc(Nc3ccnc(NCc4cc(-c5ncccn5)no4)n3)n[nH]2)c1.

What is the InChIKey of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

The InChIKey is DSJWCYPOOSXKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O2/c1-34-18-5-2-4-16(12-18)6-7-17-13-22(32-31-17)29-21-8-11-27-24(30-21)28-15-19-14-20(33-35-19)23-25-9-3-10-26-23/h2-5,8-14H,6-7,15H2,1H3,(H3,27,28,29,30,31,32).

What are the key properties of 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine?

4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 469.51 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23642169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).