4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide

C29H29FN6O3 — CID 139324816

About 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide

4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide (PubChem CID 139324816) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
• PubChem CID: 139324816
• Molecular Formula: C29H29FN6O3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
• SMILES: Nc1ccc(-c2ccc(C(=O)NCCC(=O)N3CCOCC3)c(F)c2)nc1NCc1ccc2ncccc2c1
• InChI: InChI=1S/C29H29FN6O3/c30-23-17-21(4-5-22(23)29(38)33-11-9-27(37)36-12-14-39-15-13-36)26-8-6-24(31)28(35-26)34-18-19-3-7-25-20(16-19)2-1-10-32-25/h1-8,10,16-17H,9,11-15,18,31H2,(H,33,38)(H,34,35)
• InChIKey: ODFWNYQNXABVQS-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide?

The IUPAC name of 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide (CID 139324816) is 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide.

What is the SMILES notation for 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide?

The canonical SMILES for 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide is Nc1ccc(-c2ccc(C(=O)NCCC(=O)N3CCOCC3)c(F)c2)nc1NCc1ccc2ncccc2c1.

What is the InChIKey of 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide?

The InChIKey is ODFWNYQNXABVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c30-23-17-21(4-5-22(23)29(38)33-11-9-27(37)36-12-14-39-15-13-36)26-8-6-24(31)28(35-26)34-18-19-3-7-25-20(16-19)2-1-10-32-25/h1-8,10,16-17H,9,11-15,18,31H2,(H,33,38)(H,34,35).

What are the key properties of 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide?

4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide has a molecular weight of 528.59 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide is sourced from PubChem (CID 139324816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).