[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C24H26N6O3S — CID 118096259

IUPAC[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC[C@@H](O)C1)C3
InChIInChI=1S/C24H26N6O3S/c1-2-33-19-9-17-14(10-27-29-17)7-18(19)28-22-21-16-4-3-13(24(32)30-6-5-15(31)11-30)8-20(16)34-23(21)26-12-25-22/h7,9-10,12-13,15,31H,2-6,8,11H2,1H3,(H,27,29)(H,25,26,28)/t13-,15+/m0/s1
InChIKeyFTJAJICGMCRMNF-DZGCQCFKSA-N
MW478.58 g/mol
LogP3.41
Rot. Bonds5

About [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 118096259) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID118096259
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC[C@@H](O)C1)C3
InChIInChI=1S/C24H26N6O3S/c1-2-33-19-9-17-14(10-27-29-17)7-18(19)28-22-21-16-4-3-13(24(32)30-6-5-15(31)11-30)8-20(16)34-23(21)26-12-25-22/h7,9-10,12-13,15,31H,2-6,8,11H2,1H3,(H,27,29)(H,25,26,28)/t13-,15+/m0/s1
InChIKeyFTJAJICGMCRMNF-DZGCQCFKSA-N
XLogP3.41
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096262
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096184
[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096401
(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 (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104277
[(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
(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 90015325
(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118095979
[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
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
(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

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 118096259) is [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC[C@@H](O)C1)C3.
What is the InChIKey of [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is FTJAJICGMCRMNF-DZGCQCFKSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-2-33-19-9-17-14(10-27-29-17)7-18(19)28-22-21-16-4-3-13(24(32)30-6-5-15(31)11-30)8-20(16)34-23(21)26-12-25-22/h7,9-10,12-13,15,31H,2-6,8,11H2,1H3,(H,27,29)(H,25,26,28)/t13-,15+/m0/s1.
What are the key properties of [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 478.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 118096259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).