2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide

C29H34FN9O — CID 166634140

About 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide

2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 166634140) has the molecular formula C29H34FN9O and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
• PubChem CID: 166634140
• Molecular Formula: C29H34FN9O
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.29
• IUPAC Name: 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
• SMILES: CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)CC1
• InChI: InChI=1S/C29H34FN9O/c1-3-38-11-13-39(14-12-38)27-18-25(33-26-15-20(2)36-37-26)34-29(35-27)32-24-9-7-21(8-10-24)17-28(40)31-19-22-5-4-6-23(30)16-22/h4-10,15-16,18H,3,11-14,17,19H2,1-2H3,(H,31,40)(H3,32,33,34,35,36,37)
• InChIKey: GOUCBHDPFPFCLN-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 114.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide (CID 166634140) is 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide is CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)CC1.

What is the InChIKey of 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?

The InChIKey is GOUCBHDPFPFCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN9O/c1-3-38-11-13-39(14-12-38)27-18-25(33-26-15-20(2)36-37-26)34-29(35-27)32-24-9-7-21(8-10-24)17-28(40)31-19-22-5-4-6-23(30)16-22/h4-10,15-16,18H,3,11-14,17,19H2,1-2H3,(H,31,40)(H3,32,33,34,35,36,37).

What are the key properties of 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?

2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 543.65 g/mol, XLogP of 4.14, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 166634140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).