[3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol

C21H28N6OS — CID 167148202

IUPAC[3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol
SMILESCNc1ccc2c(N)c(C(O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C21H28N6OS/c1-23-17-7-6-16-18(22)19(29-21(16)26-17)20(28)25-9-8-14-2-4-15(5-3-14)27-12-10-24-11-13-27/h2-7,20,24-25,28H,8-13,22H2,1H3,(H,23,26)
InChIKeyWMMGBQHDCRATTB-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.15
Rot. Bonds7

About [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol

[3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol (PubChem CID 167148202) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol.

Molecular Properties

Compound Name[3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol
PubChem CID167148202
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name[3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol
SMILESCNc1ccc2c(N)c(C(O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C21H28N6OS/c1-23-17-7-6-16-18(22)19(29-21(16)26-17)20(28)25-9-8-14-2-4-15(5-3-14)27-12-10-24-11-13-27/h2-7,20,24-25,28H,8-13,22H2,1H3,(H,23,26)
InChIKeyWMMGBQHDCRATTB-UHFFFAOYSA-N
XLogP2.15
TPSA98.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-(methylamino)-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 157222940
3-amino-N-[2-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 146855503
3-amino-N-[2-[4-[3-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenyl]ethyl]-6-propylthieno[2,3-b]pyridine-2-carboxamide
CID 177184434
3-amino-N-[2-[4-(2,9-diazaspiro[4.5]decan-2-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155548649
3-amino-6-methyl-N-[2-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 153311036
3-amino-6-ethoxy-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 157222941
3-amino-N-[2-(3,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155553020
3-(4-methylphenyl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide
CID 119494095
3-amino-N-[2-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153311077
3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153310983
7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 177269665
3-amino-N-[2-[4-[(3S)-3-ethylpyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 157264578

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol?
The IUPAC name of [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol (CID 167148202) is [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol.
What is the SMILES notation for [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol?
The canonical SMILES for [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol is CNc1ccc2c(N)c(C(O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.
What is the InChIKey of [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol?
The InChIKey is WMMGBQHDCRATTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-23-17-7-6-16-18(22)19(29-21(16)26-17)20(28)25-9-8-14-2-4-15(5-3-14)27-12-10-24-11-13-27/h2-7,20,24-25,28H,8-13,22H2,1H3,(H,23,26).
What are the key properties of [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol?
[3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol has a molecular weight of 412.56 g/mol, XLogP of 2.15, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(methylamino)thieno[2,3-b]pyridin-2-yl]-[2-(4-piperazin-1-ylphenyl)ethylamino]methanol is sourced from PubChem (CID 167148202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).