1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C26H33ClN6O3 — CID 134137645

About 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 134137645) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
• PubChem CID: 134137645
• Molecular Formula: C26H33ClN6O3
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
• SMILES: COc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
• InChI: InChI=1S/C26H32N6O3.ClH/c1-17(2)27-13-21(33)16-32(20-8-22(34-4)11-23(9-20)35-5)19-6-7-24-25(10-19)30-26(14-28-24)18-12-29-31(3)15-18;/h6-12,14-15,17,21,27,33H,13,16H2,1-5H3;1H
• InChIKey: PUCMKYWRDKWWQJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 97.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?

The IUPAC name of 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 134137645) is 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

What is the SMILES notation for 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?

The canonical SMILES for 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride is COc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.

What is the InChIKey of 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?

The InChIKey is PUCMKYWRDKWWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3.ClH/c1-17(2)27-13-21(33)16-32(20-8-22(34-4)11-23(9-20)35-5)19-6-7-24-25(10-19)30-26(14-28-24)18-12-29-31(3)15-18;/h6-12,14-15,17,21,27,33H,13,16H2,1-5H3;1H.

What are the key properties of 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?

1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 513.04 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 134137645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).