6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane

C44H50FN9S5 — CID 142485877

IUPAC6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane
SMILESCC.CC.CCCCSc1sc2nc(-c3cccnc3)cc(-c3nccs3)c2c1N.CCCCSc1sc2nc(-c3cnc(N)nc3)cc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C21H20FN5S2.C19H18N4S3.2C2H6/c1-2-3-8-28-20-18(23)17-15(12-4-6-14(22)7-5-12)9-16(27-19(17)29-20)13-10-25-21(24)26-11-13;1-2-3-8-25-19-16(20)15-13(17-22-7-9-24-17)10-14(23-18(15)26-19)12-5-4-6-21-11-12;2*1-2/h4-7,9-11H,2-3,8,23H2,1H3,(H2,24,25,26);4-7,9-11H,2-3,8,20H2,1H3;2*1-2H3
InChIKeyJOWRYJFOQPTRCU-UHFFFAOYSA-N
MW884.28 g/mol
LogP13.62
Rot. Bonds12

About 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane

6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane (PubChem CID 142485877) has the molecular formula C44H50FN9S5 and a molecular weight of 884.28 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane
PubChem CID142485877
Molecular FormulaC44H50FN9S5
Molecular Weight884.28 g/mol
Exact Mass883.28
IUPAC Name6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane
SMILESCC.CC.CCCCSc1sc2nc(-c3cccnc3)cc(-c3nccs3)c2c1N.CCCCSc1sc2nc(-c3cnc(N)nc3)cc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C21H20FN5S2.C19H18N4S3.2C2H6/c1-2-3-8-28-20-18(23)17-15(12-4-6-14(22)7-5-12)9-16(27-19(17)29-20)13-10-25-21(24)26-11-13;1-2-3-8-25-19-16(20)15-13(17-22-7-9-24-17)10-14(23-18(15)26-19)12-5-4-6-21-11-12;2*1-2/h4-7,9-11H,2-3,8,23H2,1H3,(H2,24,25,26);4-7,9-11H,2-3,8,20H2,1H3;2*1-2H3
InChIKeyJOWRYJFOQPTRCU-UHFFFAOYSA-N
XLogP13.62
TPSA155.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.28
LogP ≤ 513.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane with MolForge

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Related Compounds

6-Butylsulfinyl-4-phenyl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
CID 118059092
12-Thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 118731170
N-(2,6-dimethyl-4-pyridinyl)-4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 155536419
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methyl-4-pyridinyl)pyrimidin-2-amine
CID 155568798
5-[5-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-4-yl]-N-(2-methyl-4-pyridinyl)pyrimidin-2-amine
CID 164625616
11,13-Dimethyl-6-(1,3-thiazol-2-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 141760849
3-(4-Fluorophenyl)-7-(4-methylpyrimidin-5-yl)thieno[3,2-b]pyridine
CID 71544374
11,13-Dimethyl-6-piperazin-1-yl-4-pyridin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 89596243
(2S)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-3-(1,3-thiazol-4-yl)propane-1,2-diamine
CID 89596405
(2S)-1-N-[2-(3-fluoro-4-pyridinyl)-7-thiophen-3-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596439
N-[(3R)-pyrrolidin-3-yl]-2-[2-[[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]sulfanyl]-4-pyridinyl]thieno[3,2-d]pyrimidin-4-amine
CID 89596569
2-[2-[(5-phenyl-2-pyridinyl)amino]-4-pyridinyl]-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidin-4-amine
CID 117666341

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane (CID 142485877) is 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane is CC.CC.CCCCSc1sc2nc(-c3cccnc3)cc(-c3nccs3)c2c1N.CCCCSc1sc2nc(-c3cnc(N)nc3)cc(-c3ccc(F)cc3)c2c1N.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane?
The InChIKey is JOWRYJFOQPTRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5S2.C19H18N4S3.2C2H6/c1-2-3-8-28-20-18(23)17-15(12-4-6-14(22)7-5-12)9-16(27-19(17)29-20)13-10-25-21(24)26-11-13;1-2-3-8-25-19-16(20)15-13(17-22-7-9-24-17)10-14(23-18(15)26-19)12-5-4-6-21-11-12;2*1-2/h4-7,9-11H,2-3,8,23H2,1H3,(H2,24,25,26);4-7,9-11H,2-3,8,20H2,1H3;2*1-2H3.
What are the key properties of 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane?
6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane has a molecular weight of 884.28 g/mol, XLogP of 13.62, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-2-butylsulfanyl-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine;2-butylsulfanyl-6-pyridin-3-yl-4-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine;ethane is sourced from PubChem (CID 142485877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).