N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine

C30H28N6O2 — CID 118014724

About N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine

N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine (PubChem CID 118014724) has the molecular formula C30H28N6O2 and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine
• PubChem CID: 118014724
• Molecular Formula: C30H28N6O2
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine
• SMILES: [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CC#Cc2ccncc2)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
• InChI: InChI=1S/C30H28N6O2/c1-21(2)36-20-23(18-33-36)30-19-32-28-8-7-24(16-29(28)34-30)35(13-5-6-22-9-11-31-12-10-22)25-14-26(37-3)17-27(15-25)38-4/h7-12,14-21H,13H2,1-4H3/i3D3,4D3
• InChIKey: PWYSFHRYCZIJJM-LIJFRPJRSA-N
• XLogP: 5.68
• TPSA: 78.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine?

The IUPAC name of N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine (CID 118014724) is N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine.

What is the SMILES notation for N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine?

The canonical SMILES for N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine is [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CC#Cc2ccncc2)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1.

What is the InChIKey of N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine?

The InChIKey is PWYSFHRYCZIJJM-LIJFRPJRSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-21(2)36-20-23(18-33-36)30-19-32-28-8-7-24(16-29(28)34-30)35(13-5-6-22-9-11-31-12-10-22)25-14-26(37-3)17-27(15-25)38-4/h7-12,14-21H,13H2,1-4H3/i3D3,4D3.

What are the key properties of N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine?

N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine has a molecular weight of 510.63 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trideuteriomethoxy)phenyl]-3-(1-propan-2-ylpyrazol-4-yl)-N-(3-pyridin-4-ylprop-2-ynyl)quinoxalin-6-amine is sourced from PubChem (CID 118014724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).