3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C26H28IN5O2S — CID 170040348

IUPAC3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C)c(NC2CCN(I)C2)c(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)n1
InChIInChI=1S/C26H28IN5O2S/c1-13-9-14(2)29-22(21(13)30-15-6-8-31(27)11-15)17-5-7-28-18-10-16(35-23(17)18)12-32-24(33)19-20(25(32)34)26(19,3)4/h5,7,9-10,15,19-20,30H,6,8,11-12H2,1-4H3
InChIKeyHMCWEYRZISAFAA-UHFFFAOYSA-N
MW601.51 g/mol
LogP4.95
Rot. Bonds5

About 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170040348) has the molecular formula C26H28IN5O2S and a molecular weight of 601.51 g/mol. Its IUPAC name is 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID170040348
Molecular FormulaC26H28IN5O2S
Molecular Weight601.51 g/mol
Exact Mass601.10
IUPAC Name3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C)c(NC2CCN(I)C2)c(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)n1
InChIInChI=1S/C26H28IN5O2S/c1-13-9-14(2)29-22(21(13)30-15-6-8-31(27)11-15)17-5-7-28-18-10-16(35-23(17)18)12-32-24(33)19-20(25(32)34)26(19,3)4/h5,7,9-10,15,19-20,30H,6,8,11-12H2,1-4H3
InChIKeyHMCWEYRZISAFAA-UHFFFAOYSA-N
XLogP4.95
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Related Compounds

3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 168844210
3-[[7-[3-(2-azaspiro[3.3]heptan-6-ylamino)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;fluoro 2,2,2-trifluoroacetate
CID 168952483
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
6,6-dimethyl-3-[[7-[4-methyl-3-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 168844302
1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4,6-dimethyl-3-pyridinyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 175911750
3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 168952497
3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine
CID 168952496
N-[4,6-dimethyl-2-[2-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3-pyridinyl]piperidine-4-carboxamide
CID 170040559
2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-6-(phosphanylmethyl)-N-[(3S)-pyrrolidin-3-yl]pyridine-3-carboxamide
CID 170039034
(2S)-2-amino-N-[(3S)-1-[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-(fluoromethyl)-4-methylpyridine-3-carbonyl]pyrrolidin-3-yl]-3-methylbutanamide
CID 170039951
3-[[7-[3-(3-aminopyrrolidine-1-carbonyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;ethane
CID 168952523
1-[[7-[6-chloro-4-methyl-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)amino]-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3,3,4-trimethylpyrrolidine-2,5-dione
CID 170036350

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170040348) is 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C)c(NC2CCN(I)C2)c(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)n1.
What is the InChIKey of 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is HMCWEYRZISAFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28IN5O2S/c1-13-9-14(2)29-22(21(13)30-15-6-8-31(27)11-15)17-5-7-28-18-10-16(35-23(17)18)12-32-24(33)19-20(25(32)34)26(19,3)4/h5,7,9-10,15,19-20,30H,6,8,11-12H2,1-4H3.
What are the key properties of 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 601.51 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-[(1-iodopyrrolidin-3-yl)amino]-4,6-dimethyl-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170040348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).