N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C28H33N8O2+ — CID 170119512

About N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 170119512) has the molecular formula C28H33N8O2+ and a molecular weight of 513.63 g/mol. Its IUPAC name is N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 170119512
• Molecular Formula: C28H33N8O2+
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.27
• IUPAC Name: N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CC[N+](C)=C(C)C4)cc3OC)ncn2)cc1NC
• InChI: InChI=1S/C28H32N8O2/c1-6-28(37)34-23-12-24(26(38-5)14-25(23)36-10-9-35(4)18(2)16-36)33-27-13-22(31-17-32-27)19-7-8-20(15-29)21(11-19)30-3/h6-8,11-15,17H,1,9-10,16H2,2-5H3,(H3-,29,30,31,32,33,34,37)/p+1
• InChIKey: XJCSUOHGZSYDRS-UHFFFAOYSA-O
• XLogP: 3.98
• TPSA: 118.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 170119512) is N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CC[N+](C)=C(C)C4)cc3OC)ncn2)cc1NC.

What is the InChIKey of N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XJCSUOHGZSYDRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N8O2/c1-6-28(37)34-23-12-24(26(38-5)14-25(23)36-10-9-35(4)18(2)16-36)33-27-13-22(31-17-32-27)19-7-8-20(15-29)21(11-19)30-3/h6-8,11-15,17H,1,9-10,16H2,2-5H3,(H3-,29,30,31,32,33,34,37)/p+1.

What are the key properties of N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 513.63 g/mol, XLogP of 3.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,6-dimethyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 170119512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).