[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

C22H24N6O3S — CID 121408438

IUPAC[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
SMILESCCN(C)C(=O)OC1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1
InChIInChI=1S/C22H24N6O3S/c1-4-28(2)22(29)31-13-5-6-14-18(8-13)32-21-19(14)20(23-11-24-21)26-16-7-12-10-25-27-15(12)9-17(16)30-3/h7,9-11,13H,4-6,8H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyXEPZEBQFQLSICH-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.27
Rot. Bonds5

About [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

[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 (PubChem CID 121408438) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID121408438
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name[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
SMILESCCN(C)C(=O)OC1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1
InChIInChI=1S/C22H24N6O3S/c1-4-28(2)22(29)31-13-5-6-14-18(8-13)32-21-19(14)20(23-11-24-21)26-16-7-12-10-25-27-15(12)9-17(16)30-3/h7,9-11,13H,4-6,8H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyXEPZEBQFQLSICH-UHFFFAOYSA-N
XLogP4.27
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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
[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
(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
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
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone
CID 118060691
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096388
(7S)-7-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 90317290
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-(4-hydroxybutyl)-N-methylcarbamate
CID 121408398
[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-thiomorpholin-4-ylmethanone
CID 118095958
3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096380

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(C)C(=O)OC1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cc4OC)c23)C1.
What is the InChIKey of [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?
The InChIKey is XEPZEBQFQLSICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-4-28(2)22(29)31-13-5-6-14-18(8-13)32-21-19(14)20(23-11-24-21)26-16-7-12-10-25-27-15(12)9-17(16)30-3/h7,9-11,13H,4-6,8H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of [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?
[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 has a molecular weight of 452.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 121408438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).