1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane

C35H57N7O2 — CID 142595451

About 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane

1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane (PubChem CID 142595451) has the molecular formula C35H57N7O2 and a molecular weight of 607.89 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane
• PubChem CID: 142595451
• Molecular Formula: C35H57N7O2
• Molecular Weight: 607.89 g/mol
• Exact Mass: 607.46
• IUPAC Name: 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane
• SMILES: CC.CC.[H]/N=C/c1c(N)ccc(C)c1N1CCc2c(nc(OCC(CC)CCCCC)nc2N2CCN(C(=O)C=C)CC2)C1
• InChI: InChI=1S/C31H45N7O2.2C2H6/c1-5-8-9-10-23(6-2)21-40-31-34-27-20-38(29-22(4)11-12-26(33)25(29)19-32)14-13-24(27)30(35-31)37-17-15-36(16-18-37)28(39)7-3;2*1-2/h7,11-12,19,23,32H,3,5-6,8-10,13-18,20-21,33H2,1-2,4H3;2*1-2H3/b32-19+
• InChIKey: SRTPDYGAUARCKH-PBFIREBQSA-N
• XLogP: 6.80
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.89
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane?

The IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane (CID 142595451) is 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane.

What is the SMILES notation for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane?

The canonical SMILES for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane is CC.CC.[H]/N=C/c1c(N)ccc(C)c1N1CCc2c(nc(OCC(CC)CCCCC)nc2N2CCN(C(=O)C=C)CC2)C1.

What is the InChIKey of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane?

The InChIKey is SRTPDYGAUARCKH-PBFIREBQSA-N. The full InChI is InChI=1S/C31H45N7O2.2C2H6/c1-5-8-9-10-23(6-2)21-40-31-34-27-20-38(29-22(4)11-12-26(33)25(29)19-32)14-13-24(27)30(35-31)37-17-15-36(16-18-37)28(39)7-3;2*1-2/h7,11-12,19,23,32H,3,5-6,8-10,13-18,20-21,33H2,1-2,4H3;2*1-2H3/b32-19+;;.

What are the key properties of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane?

1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 607.89 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-(2-ethylheptoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 142595451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).