1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C29H36F3N7O2 — CID 140851636

About 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 140851636) has the molecular formula C29H36F3N7O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 140851636
• Molecular Formula: C29H36F3N7O2
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.29
• IUPAC Name: 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(c2nc(OCCN(CC)CC)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C29H36F3N7O2/c1-5-26(40)39-15-14-38(19-21(39)18-33-4)27-22-12-13-37(25-11-9-8-10-23(25)29(30,31)32)20-24(22)34-28(35-27)41-17-16-36(6-2)7-3/h5,8-11,21H,1,6-7,12-20H2,2-3H3
• InChIKey: QBJSDWFHPHIYCT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 140851636) is 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OCCN(CC)CC)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QBJSDWFHPHIYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O2/c1-5-26(40)39-15-14-38(19-21(39)18-33-4)27-22-12-13-37(25-11-9-8-10-23(25)29(30,31)32)20-24(22)34-28(35-27)41-17-16-36(6-2)7-3/h5,8-11,21H,1,6-7,12-20H2,2-3H3.

What are the key properties of 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 571.65 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(diethylamino)ethoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140851636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).