N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C36H32F2N8O — CID 59513697

About N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 59513697) has the molecular formula C36H32F2N8O and a molecular weight of 630.70 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 59513697
• Molecular Formula: C36H32F2N8O
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.27
• IUPAC Name: N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nn5ccccc45)n3)cc2)CC1
• InChI: InChI=1S/C36H32F2N8O/c1-2-44-19-21-45(22-20-44)27-14-12-25(13-15-27)41-36-39-17-16-30(42-36)33-31-11-3-4-18-46(31)43-34(33)24-7-5-8-26(23-24)40-35(47)32-28(37)9-6-10-29(32)38/h3-18,23H,2,19-22H2,1H3,(H,40,47)(H,39,41,42)
• InChIKey: OQOGXBHAVAAPKK-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 59513697) is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nn5ccccc45)n3)cc2)CC1.

What is the InChIKey of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is OQOGXBHAVAAPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N8O/c1-2-44-19-21-45(22-20-44)27-14-12-25(13-15-27)41-36-39-17-16-30(42-36)33-31-11-3-4-18-46(31)43-34(33)24-7-5-8-26(23-24)40-35(47)32-28(37)9-6-10-29(32)38/h3-18,23H,2,19-22H2,1H3,(H,40,47)(H,39,41,42).

What are the key properties of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 630.70 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 59513697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).