3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide

C29H34N6O — CID 89360417

About 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide

3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide (PubChem CID 89360417) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide
• PubChem CID: 89360417
• Molecular Formula: C29H34N6O
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.28
• IUPAC Name: 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide
• SMILES: C=C(Nc1ccc(NCC(C)C)nc1)c1cc(NC(=O)c2cc(C#N)cc(C(C)(C)C)c2)cnc1C
• InChI: InChI=1S/C29H34N6O/c1-18(2)15-32-27-9-8-24(16-33-27)34-20(4)26-13-25(17-31-19(26)3)35-28(36)22-10-21(14-30)11-23(12-22)29(5,6)7/h8-13,16-18,34H,4,15H2,1-3,5-7H3,(H,32,33)(H,35,36)
• InChIKey: QRZAHQAUBPINMB-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 102.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide?

The IUPAC name of 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide (CID 89360417) is 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide is C=C(Nc1ccc(NCC(C)C)nc1)c1cc(NC(=O)c2cc(C#N)cc(C(C)(C)C)c2)cnc1C.

What is the InChIKey of 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide?

The InChIKey is QRZAHQAUBPINMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c1-18(2)15-32-27-9-8-24(16-33-27)34-20(4)26-13-25(17-31-19(26)3)35-28(36)22-10-21(14-30)11-23(12-22)29(5,6)7/h8-13,16-18,34H,4,15H2,1-3,5-7H3,(H,32,33)(H,35,36).

What are the key properties of 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide?

3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide has a molecular weight of 482.63 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 89360417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).