3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide

C28H43N7O — CID 170354805

About 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide

3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide (PubChem CID 170354805) has the molecular formula C28H43N7O and a molecular weight of 493.70 g/mol. Its IUPAC name is 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide
• PubChem CID: 170354805
• Molecular Formula: C28H43N7O
• Molecular Weight: 493.70 g/mol
• Exact Mass: 493.35
• IUPAC Name: 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Nc2cccc(CC[C@H](N)[C@H](C)[C@H](/C=C/CN(C)C)NC)c2)nc1C1CC1
• InChI: InChI=1S/C28H43N7O/c1-6-23-25(20-13-14-20)34-28(26(33-23)27(30)36)32-21-10-7-9-19(17-21)12-15-22(29)18(2)24(31-3)11-8-16-35(4)5/h7-11,17-18,20,22,24,31H,6,12-16,29H2,1-5H3,(H2,30,36)(H,32,34)/b11-8+/t18-,22-,24-/m0/s1
• InChIKey: MXBFECIYKWKUIB-AYZGSVIESA-N
• XLogP: 3.36
• TPSA: 122.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.70
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide (CID 170354805) is 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide?

The canonical SMILES for 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2cccc(CC[C@H](N)[C@H](C)[C@H](/C=C/CN(C)C)NC)c2)nc1C1CC1.

What is the InChIKey of 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide?

The InChIKey is MXBFECIYKWKUIB-AYZGSVIESA-N. The full InChI is InChI=1S/C28H43N7O/c1-6-23-25(20-13-14-20)34-28(26(33-23)27(30)36)32-21-10-7-9-19(17-21)12-15-22(29)18(2)24(31-3)11-8-16-35(4)5/h7-11,17-18,20,22,24,31H,6,12-16,29H2,1-5H3,(H2,30,36)(H,32,34)/b11-8+/t18-,22-,24-/m0/s1.

What are the key properties of 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide?

3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide has a molecular weight of 493.70 g/mol, XLogP of 3.36, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E,3S,4S,5S)-3-amino-8-(dimethylamino)-4-methyl-5-(methylamino)oct-6-enyl]anilino]-5-cyclopropyl-6-ethylpyrazine-2-carboxamide is sourced from PubChem (CID 170354805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).