ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine

C32H36N6O — CID 145185020

IUPACethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine
SMILESCC.CC.Cc1coc2ccc(-c3cc(N[C@@H](C)c4cncc(-c5cnn(C)c5)c4)cc4nccnc34)cc12
InChIInChI=1S/C28H24N6O.2C2H6/c1-17-16-35-27-5-4-19(9-24(17)27)25-10-23(11-26-28(25)31-7-6-30-26)33-18(2)20-8-21(13-29-12-20)22-14-32-34(3)15-22;2*1-2/h4-16,18,33H,1-3H3;2*1-2H3/t18-;;/m0../s1
InChIKeyNLWAXWVUYHIRGH-NTEVMMBTSA-N
MW520.68 g/mol
LogP8.37
Rot. Bonds5

About ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine

ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine (PubChem CID 145185020) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine.

Molecular Properties

Compound Nameethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine
PubChem CID145185020
Molecular FormulaC32H36N6O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Nameethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine
SMILESCC.CC.Cc1coc2ccc(-c3cc(N[C@@H](C)c4cncc(-c5cnn(C)c5)c4)cc4nccnc34)cc12
InChIInChI=1S/C28H24N6O.2C2H6/c1-17-16-35-27-5-4-19(9-24(17)27)25-10-23(11-26-28(25)31-7-6-30-26)33-18(2)20-8-21(13-29-12-20)22-14-32-34(3)15-22;2*1-2/h4-16,18,33H,1-3H3;2*1-2H3/t18-;;/m0../s1
InChIKeyNLWAXWVUYHIRGH-NTEVMMBTSA-N
XLogP8.37
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine?
The IUPAC name of ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine (CID 145185020) is ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine.
What is the SMILES notation for ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine?
The canonical SMILES for ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine is CC.CC.Cc1coc2ccc(-c3cc(N[C@@H](C)c4cncc(-c5cnn(C)c5)c4)cc4nccnc34)cc12.
What is the InChIKey of ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine?
The InChIKey is NLWAXWVUYHIRGH-NTEVMMBTSA-N. The full InChI is InChI=1S/C28H24N6O.2C2H6/c1-17-16-35-27-5-4-19(9-24(17)27)25-10-23(11-26-28(25)31-7-6-30-26)33-18(2)20-8-21(13-29-12-20)22-14-32-34(3)15-22;2*1-2/h4-16,18,33H,1-3H3;2*1-2H3/t18-;;/m0../s1.
What are the key properties of ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine?
ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine has a molecular weight of 520.68 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine is sourced from PubChem (CID 145185020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).