[(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

C23H24N6O4S — CID 118096388

IUPAC[(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
SMILESCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@@H](O)[C@H](O)C1)C3
InChIInChI=1S/C23H24N6O4S/c1-33-18-6-14-12(7-26-28-14)4-15(18)27-21-20-13-3-2-11(5-19(13)34-22(20)25-10-24-21)23(32)29-8-16(30)17(31)9-29/h4,6-7,10-11,16-17,30-31H,2-3,5,8-9H2,1H3,(H,26,28)(H,24,25,27)/t11-,16+,17+/m0/s1
InChIKeyLUZFSTRCQXXUCH-YMRXKLBXSA-N
MW480.55 g/mol
LogP1.99
Rot. Bonds4

About [(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

[(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 (PubChem CID 118096388) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118096388
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name[(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
SMILESCOc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@@H](O)[C@H](O)C1)C3
InChIInChI=1S/C23H24N6O4S/c1-33-18-6-14-12(7-26-28-14)4-15(18)27-21-20-13-3-2-11(5-19(13)34-22(20)25-10-24-21)23(32)29-8-16(30)17(31)9-29/h4,6-7,10-11,16-17,30-31H,2-3,5,8-9H2,1H3,(H,26,28)(H,24,25,27)/t11-,16+,17+/m0/s1
InChIKeyLUZFSTRCQXXUCH-YMRXKLBXSA-N
XLogP1.99
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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-[(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
[(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-(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
[(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
[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
CID 90031633
[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
[(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 118096084
(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]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123343401
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015375

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@@H](O)[C@H](O)C1)C3.
What is the InChIKey of [(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?
The InChIKey is LUZFSTRCQXXUCH-YMRXKLBXSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-33-18-6-14-12(7-26-28-14)4-15(18)27-21-20-13-3-2-11(5-19(13)34-22(20)25-10-24-21)23(32)29-8-16(30)17(31)9-29/h4,6-7,10-11,16-17,30-31H,2-3,5,8-9H2,1H3,(H,26,28)(H,24,25,27)/t11-,16+,17+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 480.55 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118096388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).