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

IUPAC1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCOc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=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
InChIKeyPUCMKYWRDKWWQJ-UHFFFAOYSA-N
MW513.04 g/mol
LogP3.97
Rot. Bonds10

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 Name1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID134137645
Molecular FormulaC26H33ClN6O3
Molecular Weight513.04 g/mol
Exact Mass512.23
IUPAC Name1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCOc1cc(OC)cc(N(CC(O)CNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=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
InChIKeyPUCMKYWRDKWWQJ-UHFFFAOYSA-N
XLogP3.97
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).