3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide

C28H33N7O3 — CID 71667815

About 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide

3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide (PubChem CID 71667815) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
• PubChem CID: 71667815
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)[C@@H](C)C4)cc3)c(C(N)=O)nc2CC)c1
• InChI: InChI=1S/C28H33N7O3/c1-5-23-28(38-22-9-7-8-20(16-22)30-24(36)6-2)33-27(25(32-23)26(29)37)31-19-10-12-21(13-11-19)35-15-14-34(4)18(3)17-35/h6-13,16,18H,2,5,14-15,17H2,1,3-4H3,(H2,29,37)(H,30,36)(H,31,33)/t18-/m0/s1
• InChIKey: VIKYVWOFKQNEHB-SFHVURJKSA-N
• XLogP: 3.94
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide (CID 71667815) is 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)[C@@H](C)C4)cc3)c(C(N)=O)nc2CC)c1.

What is the InChIKey of 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?

The InChIKey is VIKYVWOFKQNEHB-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-5-23-28(38-22-9-7-8-20(16-22)30-24(36)6-2)33-27(25(32-23)26(29)37)31-19-10-12-21(13-11-19)35-15-14-34(4)18(3)17-35/h6-13,16,18H,2,5,14-15,17H2,1,3-4H3,(H2,29,37)(H,30,36)(H,31,33)/t18-/m0/s1.

What are the key properties of 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide?

3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 71667815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).