3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride

C26H28Cl2N4O2S — CID 168844048

IUPAC3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCNC1.Cl
InChIInChI=1S/C26H27ClN4O2S.ClH/c1-13-8-14(27)9-18(22(13)30-15-4-6-28-11-15)17-5-7-29-19-10-16(34-23(17)19)12-31-24(32)20-21(25(31)33)26(20,2)3;/h5,7-10,15,20-21,28,30H,4,6,11-12H2,1-3H3;1H
InChIKeyFUTRTFNKQSPYPB-UHFFFAOYSA-N
MW531.51 g/mol
LogP5.26
Rot. Bonds5

About 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride

3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride (PubChem CID 168844048) has the molecular formula C26H28Cl2N4O2S and a molecular weight of 531.51 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
PubChem CID168844048
Molecular FormulaC26H28Cl2N4O2S
Molecular Weight531.51 g/mol
Exact Mass530.13
IUPAC Name3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCNC1.Cl
InChIInChI=1S/C26H27ClN4O2S.ClH/c1-13-8-14(27)9-18(22(13)30-15-4-6-28-11-15)17-5-7-29-19-10-16(34-23(17)19)12-31-24(32)20-21(25(31)33)26(20,2)3;/h5,7-10,15,20-21,28,30H,4,6,11-12H2,1-3H3;1H
InChIKeyFUTRTFNKQSPYPB-UHFFFAOYSA-N
XLogP5.26
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride (CID 168844048) is 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1NC1CCNC1.Cl.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The InChIKey is FUTRTFNKQSPYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S.ClH/c1-13-8-14(27)9-18(22(13)30-15-4-6-28-11-15)17-5-7-29-19-10-16(34-23(17)19)12-31-24(32)20-21(25(31)33)26(20,2)3;/h5,7-10,15,20-21,28,30H,4,6,11-12H2,1-3H3;1H.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride has a molecular weight of 531.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-methyl-2-(pyrrolidin-3-ylamino)phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride is sourced from PubChem (CID 168844048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).