1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

C34H41F3N6O6 — CID 134326579

About 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 134326579) has the molecular formula C34H41F3N6O6 and a molecular weight of 686.73 g/mol. Its IUPAC name is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 134326579
• Molecular Formula: C34H41F3N6O6
• Molecular Weight: 686.73 g/mol
• Exact Mass: 686.30
• IUPAC Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)N1CCN(c2nc(OCCCCN3CCOCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H40N6O4.C2HF3O2/c1-2-30(40)36-12-14-37(15-13-36)31-27-9-11-38(29-22-25(39)21-24-7-3-4-8-26(24)29)23-28(27)33-32(34-31)42-18-6-5-10-35-16-19-41-20-17-35;3-2(4,5)1(6)7/h2-4,7-8,21-22,39H,1,5-6,9-20,23H2;(H,6,7)
• InChIKey: CJGGGBJAXHYXPX-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 131.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.73
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 134326579) is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is C=CC(=O)N1CCN(c2nc(OCCCCN3CCOCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is CJGGGBJAXHYXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4.C2HF3O2/c1-2-30(40)36-12-14-37(15-13-36)31-27-9-11-38(29-22-25(39)21-24-7-3-4-8-26(24)29)23-28(27)33-32(34-31)42-18-6-5-10-35-16-19-41-20-17-35;3-2(4,5)1(6)7/h2-4,7-8,21-22,39H,1,5-6,9-20,23H2;(H,6,7).

What are the key properties of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 686.73 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-morpholin-4-ylbutoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134326579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).