1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone

C18H16N6OS — CID 123437618

IUPAC1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)C1CCc2c(sc3ncnc(Nc4cnc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C18H16N6OS/c1-9(25)10-2-3-13-14(5-10)26-18-15(13)17(20-8-21-18)23-12-4-11-6-22-24-16(11)19-7-12/h4,6-8,10H,2-3,5H2,1H3,(H,19,22,24)(H,20,21,23)
InChIKeyPONJQLNHNZCLKD-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.40
Rot. Bonds3

About 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone

1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone (PubChem CID 123437618) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone
PubChem CID123437618
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)C1CCc2c(sc3ncnc(Nc4cnc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C18H16N6OS/c1-9(25)10-2-3-13-14(5-10)26-18-15(13)17(20-8-21-18)23-12-4-11-6-22-24-16(11)19-7-12/h4,6-8,10H,2-3,5H2,1H3,(H,19,22,24)(H,20,21,23)
InChIKeyPONJQLNHNZCLKD-UHFFFAOYSA-N
XLogP3.40
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone with MolForge

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Related Compounds

7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 123842454
(7S)-N-methyl-4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 87056294
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
4-(1H-indazol-5-ylamino)-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90032066
(4-hydroxypiperidin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 72695840
(7S)-N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096264
methyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096123
N-(2-hydroxyethyl)-4-(1H-indazol-5-ylamino)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015167
4-(1H-indazol-5-ylamino)-N-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695335
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
N-[2-(dimethylamino)ethyl]-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695337
4-(1H-indazol-5-ylamino)-N-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060888

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone (CID 123437618) is 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone is CC(=O)C1CCc2c(sc3ncnc(Nc4cnc5[nH]ncc5c4)c23)C1.
What is the InChIKey of 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone?
The InChIKey is PONJQLNHNZCLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-9(25)10-2-3-13-14(5-10)26-18-15(13)17(20-8-21-18)23-12-4-11-6-22-24-16(11)19-7-12/h4,6-8,10H,2-3,5H2,1H3,(H,19,22,24)(H,20,21,23).
What are the key properties of 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone?
1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone has a molecular weight of 364.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 123437618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).