[3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium

C19H19N6OS2+ — CID 170737931

IUPAC[3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium
SMILESCn1cnc(-c2cc(-c3cncnc3)nc3sc([S+](O)C4CCC4)c(N)c23)c1
InChIInChI=1S/C19H19N6OS2/c1-25-8-15(23-10-25)13-5-14(11-6-21-9-22-7-11)24-18-16(13)17(20)19(27-18)28(26)12-3-2-4-12/h5-10,12,26H,2-4,20H2,1H3/q+1
InChIKeyNWQSNJPCBNQALW-UHFFFAOYSA-N
MW411.54 g/mol
LogP3.74
Rot. Bonds4

About [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium

[3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium (PubChem CID 170737931) has the molecular formula C19H19N6OS2+ and a molecular weight of 411.54 g/mol. Its IUPAC name is [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium.

Molecular Properties

Compound Name[3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium
PubChem CID170737931
Molecular FormulaC19H19N6OS2+
Molecular Weight411.54 g/mol
Exact Mass411.11
IUPAC Name[3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium
SMILESCn1cnc(-c2cc(-c3cncnc3)nc3sc([S+](O)C4CCC4)c(N)c23)c1
InChIInChI=1S/C19H19N6OS2/c1-25-8-15(23-10-25)13-5-14(11-6-21-9-22-7-11)24-18-16(13)17(20)19(27-18)28(26)12-3-2-4-12/h5-10,12,26H,2-4,20H2,1H3/q+1
InChIKeyNWQSNJPCBNQALW-UHFFFAOYSA-N
XLogP3.74
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutylmethanone
CID 167341606
[3-amino-6-(1-methyl-6-oxopyrimidin-4-yl)-4-propan-2-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium
CID 168803163
2-cyclobutylsulfanyl-4-(2-methyl-4-pyridinyl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-3-amine
CID 170737936
3-amino-4-(2,3-dimethylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridine-2-thiol
CID 170737961
6-(2-aminopyrimidin-5-yl)-2-cyclobutylsulfinyl-4-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-amine
CID 167341457
2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine
CID 176759637
6-(2-aminopyrimidin-5-yl)-2-[(R)-cyclobutylsulfinyl]-4-[3-(dimethylamino)-1-methylpyrazol-5-yl]thieno[2,3-b]pyridin-3-amine
CID 151226161
2-butylsulfanyl-4-(1-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 170737991
6-(2-aminopyrimidin-5-yl)-2-cyclobutylsulfinyl-4-(5-fluoro-3-pyridinyl)thieno[2,3-b]pyridin-3-amine
CID 152908602
1-methyl-3-pyrimidin-5-ylpyrazol-5-amine
CID 102921950
2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 167341563
5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide
CID 162728487

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium?
The IUPAC name of [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium (CID 170737931) is [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium.
What is the SMILES notation for [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium?
The canonical SMILES for [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium is Cn1cnc(-c2cc(-c3cncnc3)nc3sc([S+](O)C4CCC4)c(N)c23)c1.
What is the InChIKey of [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium?
The InChIKey is NWQSNJPCBNQALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N6OS2/c1-25-8-15(23-10-25)13-5-14(11-6-21-9-22-7-11)24-18-16(13)17(20)19(27-18)28(26)12-3-2-4-12/h5-10,12,26H,2-4,20H2,1H3/q+1.
What are the key properties of [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium?
[3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium has a molecular weight of 411.54 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(1-methylimidazol-4-yl)-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl]-cyclobutyl-hydroxysulfanium is sourced from PubChem (CID 170737931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).