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

C22H23ClN6O2S — CID 90015521

IUPAC4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OCCCl)c23)C1
InChIInChI=1S/C22H23ClN6O2S/c1-29(2)22(30)12-3-4-14-18(8-12)32-21-19(14)20(24-11-25-21)27-16-7-13-10-26-28-15(13)9-17(16)31-6-5-23/h7,9-12H,3-6,8H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyPHQUYQRYAYGCSH-UHFFFAOYSA-N
MW470.99 g/mol
LogP4.12
Rot. Bonds6

About 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

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 (PubChem CID 90015521) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90015521
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OCCCl)c23)C1
InChIInChI=1S/C22H23ClN6O2S/c1-29(2)22(30)12-3-4-14-18(8-12)32-21-19(14)20(24-11-25-21)27-16-7-13-10-26-28-15(13)9-17(16)31-6-5-23/h7,9-12H,3-6,8H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyPHQUYQRYAYGCSH-UHFFFAOYSA-N
XLogP4.12
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
[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
4-[(6-chloro-1H-indazol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123667527
4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123745939
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
N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 140745999
(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-ethoxy-1H-indazol-5-yl)amino]-N,N-bis(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096311
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OCCCl)c23)C1.
What is the InChIKey of 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?
The InChIKey is PHQUYQRYAYGCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-29(2)22(30)12-3-4-14-18(8-12)32-21-19(14)20(24-11-25-21)27-16-7-13-10-26-28-15(13)9-17(16)31-6-5-23/h7,9-12H,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]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
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 has a molecular weight of 470.99 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90015521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).