1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C37H46N4O3 — CID 161093023

About 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 161093023) has the molecular formula C37H46N4O3 and a molecular weight of 594.80 g/mol. Its IUPAC name is 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
• PubChem CID: 161093023
• Molecular Formula: C37H46N4O3
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.36
• IUPAC Name: 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
• SMILES: CCN(CC)CCOc1ccc(C#Cc2ccnc(N)c2C#Cc2ccc(C(=O)CCC(O)CN(CC)CC)cc2)c(C)c1
• InChI: InChI=1S/C37H46N4O3/c1-6-40(7-2)24-25-44-34-19-17-30(28(5)26-34)15-16-31-22-23-39-37(38)35(31)20-12-29-10-13-32(14-11-29)36(43)21-18-33(42)27-41(8-3)9-4/h10-11,13-14,17,19,22-23,26,33,42H,6-9,18,21,24-25,27H2,1-5H3,(H2,38,39)
• InChIKey: ZQBZXAUMJLBXRQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?

The IUPAC name of 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 161093023) is 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

What is the SMILES notation for 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?

The canonical SMILES for 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is CCN(CC)CCOc1ccc(C#Cc2ccnc(N)c2C#Cc2ccc(C(=O)CCC(O)CN(CC)CC)cc2)c(C)c1.

What is the InChIKey of 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?

The InChIKey is ZQBZXAUMJLBXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O3/c1-6-40(7-2)24-25-44-34-19-17-30(28(5)26-34)15-16-31-22-23-39-37(38)35(31)20-12-29-10-13-32(14-11-29)36(43)21-18-33(42)27-41(8-3)9-4/h10-11,13-14,17,19,22-23,26,33,42H,6-9,18,21,24-25,27H2,1-5H3,(H2,38,39).

What are the key properties of 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?

1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 594.80 g/mol, XLogP of 5.16, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 161093023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).