N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H22N6O3S2 — CID 140745999

IUPACN,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4S(C)(=O)=O)c23)C1
InChIInChI=1S/C21H22N6O3S2/c1-27(2)21(28)11-4-5-13-16(7-11)31-20-18(13)19(22-10-23-20)25-15-6-12-9-24-26-14(12)8-17(15)32(3,29)30/h6,8-11H,4-5,7H2,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyOVAZPOSKYVUDOB-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.91
Rot. Bonds4

About N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 140745999) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID140745999
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC NameN,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4S(C)(=O)=O)c23)C1
InChIInChI=1S/C21H22N6O3S2/c1-27(2)21(28)11-4-5-13-16(7-11)31-20-18(13)19(22-10-23-20)25-15-6-12-9-24-26-14(12)8-17(15)32(3,29)30/h6,8-11H,4-5,7H2,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyOVAZPOSKYVUDOB-UHFFFAOYSA-N
XLogP2.91
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

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
(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]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015521
(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
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
tert-butyl N-[2-[[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]carbamate
CID 140746008
(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
(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
(7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096243
4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123343401
(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096422

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 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) is N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4S(C)(=O)=O)c23)C1.
What is the InChIKey of N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is OVAZPOSKYVUDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-27(2)21(28)11-4-5-13-16(7-11)31-20-18(13)19(22-10-23-20)25-15-6-12-9-24-26-14(12)8-17(15)32(3,29)30/h6,8-11H,4-5,7H2,1-3H3,(H,24,26)(H,22,23,25).
What are the key properties of N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(6-methylsulfonyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140745999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).