2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine

C44H39N13O3S4 — CID 156837724

IUPAC2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine
SMILESCc1nn(C)cc1-c1cc(-c2cnc3nccn3c2)nc2sc(S(=O)CCOCC3CC(S(=O)c4sc5nc(-c6cnc7cccnc7c6)cc(-c6ccnn6C)c5c4N)C3)c(N)c12
InChIInChI=1S/C44H39N13O3S4/c1-23-30(21-55(2)54-23)28-16-33(26-19-50-44-48-9-10-57(44)20-26)53-40-36(28)38(45)42(61-40)63(58)12-11-60-22-24-13-27(14-24)64(59)43-39(46)37-29(35-6-8-51-56(35)3)17-32(52-41(37)62-43)25-15-34-31(49-18-25)5-4-7-47-34/h4-10,15-21,24,27H,11-14,22,45-46H2,1-3H3
InChIKeyYAPHPLULUJNMLU-UHFFFAOYSA-N
MW926.15 g/mol
LogP7.21
Rot. Bonds12

About 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine

2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 156837724) has the molecular formula C44H39N13O3S4 and a molecular weight of 926.15 g/mol. Its IUPAC name is 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID156837724
Molecular FormulaC44H39N13O3S4
Molecular Weight926.15 g/mol
Exact Mass925.22
IUPAC Name2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine
SMILESCc1nn(C)cc1-c1cc(-c2cnc3nccn3c2)nc2sc(S(=O)CCOCC3CC(S(=O)c4sc5nc(-c6cnc7cccnc7c6)cc(-c6ccnn6C)c5c4N)C3)c(N)c12
InChIInChI=1S/C44H39N13O3S4/c1-23-30(21-55(2)54-23)28-16-33(26-19-50-44-48-9-10-57(44)20-26)53-40-36(28)38(45)42(61-40)63(58)12-11-60-22-24-13-27(14-24)64(59)43-39(46)37-29(35-6-8-51-56(35)3)17-32(52-41(37)62-43)25-15-34-31(49-18-25)5-4-7-47-34/h4-10,15-21,24,27H,11-14,22,45-46H2,1-3H3
InChIKeyYAPHPLULUJNMLU-UHFFFAOYSA-N
XLogP7.21
TPSA212.80 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.15
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine (CID 156837724) is 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine is Cc1nn(C)cc1-c1cc(-c2cnc3nccn3c2)nc2sc(S(=O)CCOCC3CC(S(=O)c4sc5nc(-c6cnc7cccnc7c6)cc(-c6ccnn6C)c5c4N)C3)c(N)c12.
What is the InChIKey of 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is YAPHPLULUJNMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N13O3S4/c1-23-30(21-55(2)54-23)28-16-33(26-19-50-44-48-9-10-57(44)20-26)53-40-36(28)38(45)42(61-40)63(58)12-11-60-22-24-13-27(14-24)64(59)43-39(46)37-29(35-6-8-51-56(35)3)17-32(52-41(37)62-43)25-15-34-31(49-18-25)5-4-7-47-34/h4-10,15-21,24,27H,11-14,22,45-46H2,1-3H3.
What are the key properties of 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine?
2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 926.15 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-amino-4-(1,3-dimethylpyrazol-4-yl)-6-imidazo[1,2-a]pyrimidin-6-ylthieno[2,3-b]pyridin-2-yl]sulfinylethoxymethyl]cyclobutyl]sulfinyl-4-(2-methylpyrazol-3-yl)-6-(1,5-naphthyridin-3-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 156837724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).