N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide

C38H36FN5O2 — CID 127045094

About N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide

N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide (PubChem CID 127045094) has the molecular formula C38H36FN5O2 and a molecular weight of 613.74 g/mol. Its IUPAC name is N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide
• PubChem CID: 127045094
• Molecular Formula: C38H36FN5O2
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.29
• IUPAC Name: N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide
• SMILES: CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#Cc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N
• InChI: InChI=1S/C38H36FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,12,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46)
• InChIKey: LXBIVXKQYPZTSX-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 110.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide?

The IUPAC name of N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide (CID 127045094) is N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide.

What is the SMILES notation for N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide?

The canonical SMILES for N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide is CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#Cc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N.

What is the InChIKey of N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide?

The InChIKey is LXBIVXKQYPZTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN5O2/c1-38(2,3)20-21-41-35(45)19-12-28-23-29-22-27(11-18-34(29)44-36(28)40)33-7-5-4-6-25(33)10-15-31-16-17-32(24-42-31)43-37(46)26-8-13-30(39)14-9-26/h4-9,11,13-14,16-18,22-24H,12,19-21H2,1-3H3,(H2,40,44)(H,41,45)(H,43,46).

What are the key properties of N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide?

N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide has a molecular weight of 613.74 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[2-[2-amino-3-[3-(3,3-dimethylbutylamino)-3-oxopropyl]quinolin-6-yl]phenyl]ethynyl]-3-pyridinyl]-4-fluorobenzamide is sourced from PubChem (CID 127045094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).