N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide

C26H26F2N8O2 — CID 170120201

About N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide (PubChem CID 170120201) has the molecular formula C26H26F2N8O2 and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide
• PubChem CID: 170120201
• Molecular Formula: C26H26F2N8O2
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1N1CCNCC1
• InChI: InChI=1S/C26H26F2N8O2/c1-3-25(37)34-19-11-20(23(38-26(27)28)13-22(19)36-8-6-29-7-9-36)33-24-12-18(30-15-31-24)16-4-5-21-17(10-16)14-32-35(21)2/h3-5,10-15,26,29H,1,6-9H2,2H3,(H,34,37)(H,30,31,33)
• InChIKey: KEKKIYZWHBPFAQ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
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 N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide (CID 170120201) is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1N1CCNCC1.

What is the InChIKey of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide?

The InChIKey is KEKKIYZWHBPFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O2/c1-3-25(37)34-19-11-20(23(38-26(27)28)13-22(19)36-8-6-29-7-9-36)33-24-12-18(30-15-31-24)16-4-5-21-17(10-16)14-32-35(21)2/h3-5,10-15,26,29H,1,6-9H2,2H3,(H,34,37)(H,30,31,33).

What are the key properties of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide has a molecular weight of 520.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide is sourced from PubChem (CID 170120201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).