2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane

C33H47F3N8O2 — CID 145405114

About 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane

2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane (PubChem CID 145405114) has the molecular formula C33H47F3N8O2 and a molecular weight of 644.79 g/mol. Its IUPAC name is 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane.

Molecular Properties

• Compound Name: 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane
• PubChem CID: 145405114
• Molecular Formula: C33H47F3N8O2
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.38
• IUPAC Name: 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane
• SMILES: CC.CCCCCC.[H]/N=C/c1c(N)ccc(C(F)(F)F)c1N1CCc2c(nc(OC)nc2N2CCN(C(=O)C=C)C(CC#N)C2)C1
• InChI: InChI=1S/C25H27F3N8O2.C6H14.C2H6/c1-3-21(37)36-11-10-35(13-15(36)6-8-29)23-16-7-9-34(14-20(16)32-24(33-23)38-2)22-17(12-30)19(31)5-4-18(22)25(26,27)28;1-3-5-6-4-2;1-2/h3-5,12,15,30H,1,6-7,9-11,13-14,31H2,2H3;3-6H2,1-2H3;1-2H3/b30-12+
• InChIKey: USAGFWMEEJOIPZ-SVLCTKIJSA-N
• XLogP: 6.38
• TPSA: 135.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane?

The IUPAC name of 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane (CID 145405114) is 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane.

What is the SMILES notation for 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane?

The canonical SMILES for 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane is CC.CCCCCC.[H]/N=C/c1c(N)ccc(C(F)(F)F)c1N1CCc2c(nc(OC)nc2N2CCN(C(=O)C=C)C(CC#N)C2)C1.

What is the InChIKey of 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane?

The InChIKey is USAGFWMEEJOIPZ-SVLCTKIJSA-N. The full InChI is InChI=1S/C25H27F3N8O2.C6H14.C2H6/c1-3-21(37)36-11-10-35(13-15(36)6-8-29)23-16-7-9-34(14-20(16)32-24(33-23)38-2)22-17(12-30)19(31)5-4-18(22)25(26,27)28;1-3-5-6-4-2;1-2/h3-5,12,15,30H,1,6-7,9-11,13-14,31H2,2H3;3-6H2,1-2H3;1-2H3/b30-12+;;.

What are the key properties of 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane?

2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane has a molecular weight of 644.79 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;ethane;hexane is sourced from PubChem (CID 145405114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).