7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine

C42H37ClFN7O4 — CID 142985067

About 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine

7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine (PubChem CID 142985067) has the molecular formula C42H37ClFN7O4 and a molecular weight of 758.25 g/mol. Its IUPAC name is 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine.

Molecular Properties

• Compound Name: 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine
• PubChem CID: 142985067
• Molecular Formula: C42H37ClFN7O4
• Molecular Weight: 758.25 g/mol
• Exact Mass: 757.26
• IUPAC Name: 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine
• SMILES: COCCOc1cc2ncnc(Nc3cccc(C#Cc4ccc5c(CC6=CCNC=C6)nnc(Nc6ccc(F)c(Cl)c6)c5c4)c3)c2cc1OCCOC
• InChI: InChI=1S/C42H37ClFN7O4/c1-52-16-18-54-39-24-34-37(25-40(39)55-19-17-53-2)46-26-47-41(34)48-30-5-3-4-27(20-30)6-7-28-8-10-32-33(21-28)42(49-31-9-11-36(44)35(43)23-31)51-50-38(32)22-29-12-14-45-15-13-29/h3-5,8-14,20-21,23-26,45H,15-19,22H2,1-2H3,(H,49,51)(H,46,47,48)
• InChIKey: LZZHPUABZKKASS-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 124.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.25
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine?

The IUPAC name of 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine (CID 142985067) is 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine.

What is the SMILES notation for 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine?

The canonical SMILES for 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine is COCCOc1cc2ncnc(Nc3cccc(C#Cc4ccc5c(CC6=CCNC=C6)nnc(Nc6ccc(F)c(Cl)c6)c5c4)c3)c2cc1OCCOC.

What is the InChIKey of 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine?

The InChIKey is LZZHPUABZKKASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37ClFN7O4/c1-52-16-18-54-39-24-34-37(25-40(39)55-19-17-53-2)46-26-47-41(34)48-30-5-3-4-27(20-30)6-7-28-8-10-32-33(21-28)42(49-31-9-11-36(44)35(43)23-31)51-50-38(32)22-29-12-14-45-15-13-29/h3-5,8-14,20-21,23-26,45H,15-19,22H2,1-2H3,(H,49,51)(H,46,47,48).

What are the key properties of 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine?

7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine has a molecular weight of 758.25 g/mol, XLogP of 7.89, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[3-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]ethynyl]-N-(3-chloro-4-fluorophenyl)-4-(1,2-dihydropyridin-4-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 142985067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).