3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide

C23H30N6OS — CID 149256090

IUPAC3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)Nc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C23H30N6OS/c1-15(2)27-19-8-7-18-20(24)21(31-23(18)28-19)22(30)26-10-9-16-3-5-17(6-4-16)29-13-11-25-12-14-29/h3-8,15,25H,9-14,24H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyXOHUFAXSTJMQRB-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.08
Rot. Bonds7

About 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 149256090) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID149256090
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)Nc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIInChI=1S/C23H30N6OS/c1-15(2)27-19-8-7-18-20(24)21(31-23(18)28-19)22(30)26-10-9-16-3-5-17(6-4-16)29-13-11-25-12-14-29/h3-8,15,25H,9-14,24H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyXOHUFAXSTJMQRB-UHFFFAOYSA-N
XLogP3.08
TPSA95.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

A-794282
CID 11530404
Chk1-IN-2
CID 11951901
BI605906
CID 23652660
Pmid20346665C24
CID 46866191
Pmid20346665C27
CID 46866192
3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
5-(4-Methylphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585405
13-(Dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57559287
3-amino-N-benzyl-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 1541121
3-amino-N,N-diethyl-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 1541587
3-amino-4,6-dimethyl-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 707443
2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4137406

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 149256090) is 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide is CC(C)Nc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.
What is the InChIKey of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is XOHUFAXSTJMQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-15(2)27-19-8-7-18-20(24)21(31-23(18)28-19)22(30)26-10-9-16-3-5-17(6-4-16)29-13-11-25-12-14-29/h3-8,15,25H,9-14,24H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-piperazin-1-ylphenyl)ethyl]-6-(propan-2-ylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 149256090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).