2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide

C44H54FN9O5S — CID 167237678

About 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide

2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide (PubChem CID 167237678) has the molecular formula C44H54FN9O5S and a molecular weight of 840.04 g/mol. Its IUPAC name is 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide
• PubChem CID: 167237678
• Molecular Formula: C44H54FN9O5S
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.40
• IUPAC Name: 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide
• SMILES: CCCC(Nc1ccc(C2CCN(C(=O)CN3CCC(CCn4cnc5ccc(Oc6c(F)ccc(NSN(C)CC)c6C#N)cc5c4=O)CC3)CC2)cc1)C(=O)NC=O
• InChI: InChI=1S/C44H54FN9O5S/c1-4-6-40(43(57)48-29-55)49-33-9-7-31(8-10-33)32-18-23-53(24-19-32)41(56)27-52-20-15-30(16-21-52)17-22-54-28-47-38-13-11-34(25-35(38)44(54)58)59-42-36(26-46)39(14-12-37(42)45)50-60-51(3)5-2/h7-14,25,28-30,32,40,49-50H,4-6,15-24,27H2,1-3H3,(H,48,55,57)
• InChIKey: VQVNCCSOGURMBC-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 164.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide?

The IUPAC name of 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide (CID 167237678) is 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide.

What is the SMILES notation for 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide?

The canonical SMILES for 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide is CCCC(Nc1ccc(C2CCN(C(=O)CN3CCC(CCn4cnc5ccc(Oc6c(F)ccc(NSN(C)CC)c6C#N)cc5c4=O)CC3)CC2)cc1)C(=O)NC=O.

What is the InChIKey of 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide?

The InChIKey is VQVNCCSOGURMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54FN9O5S/c1-4-6-40(43(57)48-29-55)49-33-9-7-31(8-10-33)32-18-23-53(24-19-32)41(56)27-52-20-15-30(16-21-52)17-22-54-28-47-38-13-11-34(25-35(38)44(54)58)59-42-36(26-46)39(14-12-37(42)45)50-60-51(3)5-2/h7-14,25,28-30,32,40,49-50H,4-6,15-24,27H2,1-3H3,(H,48,55,57).

What are the key properties of 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide?

2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide has a molecular weight of 840.04 g/mol, XLogP of 6.49, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-[4-[2-[6-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]ethyl]piperidin-1-yl]acetyl]piperidin-4-yl]anilino]-N-formylpentanamide is sourced from PubChem (CID 167237678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).