(E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide

C29H30F2N8O3 — CID 146254857

About (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide

(E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide (PubChem CID 146254857) has the molecular formula C29H30F2N8O3 and a molecular weight of 576.61 g/mol. Its IUPAC name is (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide
• PubChem CID: 146254857
• Molecular Formula: C29H30F2N8O3
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.24
• IUPAC Name: (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide
• SMILES: CCN1CCN(C(=O)Cn2cc(NC(=O)/C(=C/N)c3ncccn3)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
• InChI: InChI=1S/C29H30F2N8O3/c1-2-37-10-12-38(13-11-37)25(40)18-39-17-23(35-28(41)22(16-32)27-33-8-5-9-34-27)26(36-39)21-14-19-6-3-4-7-20(19)15-24(21)42-29(30)31/h3-9,14-17,29H,2,10-13,18,32H2,1H3,(H,35,41)/b22-16+
• InChIKey: WQDRIDXCSDGCNP-CJLVFECKSA-N
• XLogP: 3.20
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide?

The IUPAC name of (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide (CID 146254857) is (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide.

What is the SMILES notation for (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide?

The canonical SMILES for (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide is CCN1CCN(C(=O)Cn2cc(NC(=O)/C(=C/N)c3ncccn3)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1.

What is the InChIKey of (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide?

The InChIKey is WQDRIDXCSDGCNP-CJLVFECKSA-N. The full InChI is InChI=1S/C29H30F2N8O3/c1-2-37-10-12-38(13-11-37)25(40)18-39-17-23(35-28(41)22(16-32)27-33-8-5-9-34-27)26(36-39)21-14-19-6-3-4-7-20(19)15-24(21)42-29(30)31/h3-9,14-17,29H,2,10-13,18,32H2,1H3,(H,35,41)/b22-16+.

What are the key properties of (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide?

(E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide has a molecular weight of 576.61 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 146254857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).