2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide

C25H31FN8O2 — CID 160973775

About 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide

2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide (PubChem CID 160973775) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide
• PubChem CID: 160973775
• Molecular Formula: C25H31FN8O2
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.26
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide
• SMILES: Cc1ccc(CN(c2ncnc(NCC3(c4ncon4)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1
• InChI: InChI=1S/C25H31FN8O2/c1-17-2-4-18(5-3-17)12-34(19-6-7-19)23-21(26)22(29-15-30-23)28-14-25(24-31-16-36-32-24)8-10-33(11-9-25)13-20(27)35/h2-5,15-16,19H,6-14H2,1H3,(H2,27,35)(H,28,29,30)
• InChIKey: LZJNLSHFIWXHPF-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 126.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide (CID 160973775) is 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide is Cc1ccc(CN(c2ncnc(NCC3(c4ncon4)CCN(CC(N)=O)CC3)c2F)C2CC2)cc1.

What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide?

The InChIKey is LZJNLSHFIWXHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O2/c1-17-2-4-18(5-3-17)12-34(19-6-7-19)23-21(26)22(29-15-30-23)28-14-25(24-31-16-36-32-24)8-10-33(11-9-25)13-20(27)35/h2-5,15-16,19H,6-14H2,1H3,(H2,27,35)(H,28,29,30).

What are the key properties of 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide?

2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide has a molecular weight of 494.58 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 160973775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).