6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide

C29H37F2N7O — CID 67422918

About 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide

6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide (PubChem CID 67422918) has the molecular formula C29H37F2N7O and a molecular weight of 537.66 g/mol. Its IUPAC name is 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide
• PubChem CID: 67422918
• Molecular Formula: C29H37F2N7O
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.30
• IUPAC Name: 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide
• SMILES: CCN(CC)CCN1CCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)cn3)cc2)CC1
• InChI: InChI=1S/C29H37F2N7O/c1-3-36(4-2)9-10-37-11-13-38(14-12-37)25-7-5-24(6-8-25)35-28-18-27(26(20-34-28)29(32)39)33-19-21-15-22(30)17-23(31)16-21/h5-8,15-18,20H,3-4,9-14,19H2,1-2H3,(H2,32,39)(H2,33,34,35)
• InChIKey: KYIVUCWKPYTTET-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 89.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide (CID 67422918) is 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide is CCN(CC)CCN1CCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)cn3)cc2)CC1.

What is the InChIKey of 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide?

The InChIKey is KYIVUCWKPYTTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N7O/c1-3-36(4-2)9-10-37-11-13-38(14-12-37)25-7-5-24(6-8-25)35-28-18-27(26(20-34-28)29(32)39)33-19-21-15-22(30)17-23(31)16-21/h5-8,15-18,20H,3-4,9-14,19H2,1-2H3,(H2,32,39)(H2,33,34,35).

What are the key properties of 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide?

6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67422918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).