3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

C20H19BrN6OS — CID 158105475

IUPAC3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILESCN(C)C(=O)N1CCc2c(sc3ncnc(Nc4cc5c(cc4Br)CN=C5)c23)C1
InChIInChI=1S/C20H19BrN6OS/c1-26(2)20(28)27-4-3-13-16(9-27)29-19-17(13)18(23-10-24-19)25-15-6-12-8-22-7-11(12)5-14(15)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,23,24,25)
InChIKeyPHFMIAPPCRSWRK-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.17
Rot. Bonds2

About 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (PubChem CID 158105475) has the molecular formula C20H19BrN6OS and a molecular weight of 471.38 g/mol. Its IUPAC name is 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.

Molecular Properties

Compound Name3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
PubChem CID158105475
Molecular FormulaC20H19BrN6OS
Molecular Weight471.38 g/mol
Exact Mass470.05
IUPAC Name3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILESCN(C)C(=O)N1CCc2c(sc3ncnc(Nc4cc5c(cc4Br)CN=C5)c23)C1
InChIInChI=1S/C20H19BrN6OS/c1-26(2)20(28)27-4-3-13-16(9-27)29-19-17(13)18(23-10-24-19)25-15-6-12-8-22-7-11(12)5-14(15)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,23,24,25)
InChIKeyPHFMIAPPCRSWRK-UHFFFAOYSA-N
XLogP4.17
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one
CID 159835012
(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
CID 159705827
(7S)-N,N-dimethyl-4-[[6-[methyl(propan-2-yl)amino]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 158476968
3-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 144966836
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158237961
4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158986231
[(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158454870
ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159331257
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 158053533
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 158454566
[4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 162091374
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 161377753

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The IUPAC name of 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (CID 158105475) is 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.
What is the SMILES notation for 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The canonical SMILES for 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is CN(C)C(=O)N1CCc2c(sc3ncnc(Nc4cc5c(cc4Br)CN=C5)c23)C1.
What is the InChIKey of 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The InChIKey is PHFMIAPPCRSWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6OS/c1-26(2)20(28)27-4-3-13-16(9-27)29-19-17(13)18(23-10-24-19)25-15-6-12-8-22-7-11(12)5-14(15)21/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide has a molecular weight of 471.38 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1H-isoindol-5-yl)amino]-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is sourced from PubChem (CID 158105475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).