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;1-methylpyrrolidine

C30H38F3N9O2 — CID 142595295

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;1-methylpyrrolidine

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;1-methylpyrrolidine (PubChem CID 142595295) has the molecular formula C30H38F3N9O2 and a molecular weight of 613.69 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;1-methylpyrrolidine.

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;1-methylpyrrolidine
• PubChem CID: 142595295
• Molecular Formula: C30H38F3N9O2
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.31
• 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;1-methylpyrrolidine
• SMILES: CN1CCCC1.[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.C5H11N/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;1-6-4-2-3-5-6/h3-5,12,15,30H,1,6-7,9-11,13-14,31H2,2H3;2-5H2,1H3/b30-12+
• InChIKey: HAGHPIIGWUPPNY-SDPQYPIVSA-N
• XLogP: 3.48
• TPSA: 138.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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;1-methylpyrrolidine?

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;1-methylpyrrolidine (CID 142595295) 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;1-methylpyrrolidine.

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;1-methylpyrrolidine?

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;1-methylpyrrolidine is CN1CCCC1.[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;1-methylpyrrolidine?

The InChIKey is HAGHPIIGWUPPNY-SDPQYPIVSA-N. The full InChI is InChI=1S/C25H27F3N8O2.C5H11N/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;1-6-4-2-3-5-6/h3-5,12,15,30H,1,6-7,9-11,13-14,31H2,2H3;2-5H2,1H3/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;1-methylpyrrolidine?

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;1-methylpyrrolidine has a molecular weight of 613.69 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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;1-methylpyrrolidine is sourced from PubChem (CID 142595295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).