N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide

C31H37F2N7O6 — CID 154943706

About N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide

N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide (PubChem CID 154943706) has the molecular formula C31H37F2N7O6 and a molecular weight of 641.68 g/mol. Its IUPAC name is N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
• PubChem CID: 154943706
• Molecular Formula: C31H37F2N7O6
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.28
• IUPAC Name: N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)NCCOCCNC(=O)CN(CCO)CCO
• InChI: InChI=1S/C31H37F2N7O6/c1-21-18-23(4-7-25(21)30(44)36-10-17-45-16-9-34-27(43)20-39(12-14-41)13-15-42)38-28-29-37-19-26(40(29)11-8-35-28)22-2-5-24(6-3-22)46-31(32)33/h2-8,11,18-19,31,41-42H,9-10,12-17,20H2,1H3,(H,34,43)(H,35,38)(H,36,44)
• InChIKey: WLZXOVIPMKNGAV-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 162.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

The IUPAC name of N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide (CID 154943706) is N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide.

What is the SMILES notation for N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

The canonical SMILES for N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide is Cc1cc(Nc2nccn3c(-c4ccc(OC(F)F)cc4)cnc23)ccc1C(=O)NCCOCCNC(=O)CN(CCO)CCO.

What is the InChIKey of N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

The InChIKey is WLZXOVIPMKNGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O6/c1-21-18-23(4-7-25(21)30(44)36-10-17-45-16-9-34-27(43)20-39(12-14-41)13-15-42)38-28-29-37-19-26(40(29)11-8-35-28)22-2-5-24(6-3-22)46-31(32)33/h2-8,11,18-19,31,41-42H,9-10,12-17,20H2,1H3,(H,34,43)(H,35,38)(H,36,44).

What are the key properties of N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide has a molecular weight of 641.68 g/mol, XLogP of 2.20, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[bis(2-hydroxyethyl)amino]acetyl]amino]ethoxy]ethyl]-4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide is sourced from PubChem (CID 154943706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).