[4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate

C22H23ClN6O3S — CID 121408348

IUPAC[4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OCCCl)c23)C1
InChIInChI=1S/C22H23ClN6O3S/c1-29(2)22(30)32-13-3-4-14-18(8-13)33-21-19(14)20(24-11-25-21)27-16-7-12-10-26-28-15(12)9-17(16)31-6-5-23/h7,9-11,13H,3-6,8H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyMAOVOURGTDFKOS-UHFFFAOYSA-N
MW486.99 g/mol
LogP4.48
Rot. Bonds6

About [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate

[4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate (PubChem CID 121408348) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate
PubChem CID121408348
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC Name[4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OCCCl)c23)C1
InChIInChI=1S/C22H23ClN6O3S/c1-29(2)22(30)32-13-3-4-14-18(8-13)33-21-19(14)20(24-11-25-21)27-16-7-12-10-26-28-15(12)9-17(16)31-6-5-23/h7,9-11,13H,3-6,8H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyMAOVOURGTDFKOS-UHFFFAOYSA-N
XLogP4.48
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015521
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-ethyl-N-methylcarbamate
CID 121408438
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate
CID 121408479
(7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118095987
(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118095902
ethyl (7S)-4-[(6-propoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104268
(7S)-4-[[6-[(2R)-2-aminopropoxy]-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096275
(7S)-4-[(6-cyclopentyloxy-1H-indazol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096326
ethyl (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104277
N-cyclopropyl-4-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90034036
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-phenylcarbamate
CID 121408454
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096282

Frequently Asked Questions

What is the IUPAC name of [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate (CID 121408348) is [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate is CN(C)C(=O)OC1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OCCCl)c23)C1.
What is the InChIKey of [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate?
The InChIKey is MAOVOURGTDFKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-29(2)22(30)32-13-3-4-14-18(8-13)33-21-19(14)20(24-11-25-21)27-16-7-12-10-26-28-15(12)9-17(16)31-6-5-23/h7,9-11,13H,3-6,8H2,1-2H3,(H,26,28)(H,24,25,27).
What are the key properties of [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate?
[4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate has a molecular weight of 486.99 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 121408348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).