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

C17H16N6S — CID 123842454

IUPAC7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCc2c(sc3ncnc(Nc4cnc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C17H16N6S/c1-9-2-3-12-13(4-9)24-17-14(12)16(19-8-20-17)22-11-5-10-6-21-23-15(10)18-7-11/h5-9H,2-4H2,1H3,(H,18,21,23)(H,19,20,22)
InChIKeyFYBGLLQBTOVJSS-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.83
Rot. Bonds2

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

7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 123842454) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID123842454
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCc2c(sc3ncnc(Nc4cnc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C17H16N6S/c1-9-2-3-12-13(4-9)24-17-14(12)16(19-8-20-17)22-11-5-10-6-21-23-15(10)18-7-11/h5-9H,2-4H2,1H3,(H,18,21,23)(H,19,20,22)
InChIKeyFYBGLLQBTOVJSS-UHFFFAOYSA-N
XLogP3.83
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635802
(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
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
(7R)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118096029
(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1190795
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
6-methyl-N-quinolin-6-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3734031
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 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) is 7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC1CCc2c(sc3ncnc(Nc4cnc5[nH]ncc5c4)c23)C1.
What is the InChIKey of 7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FYBGLLQBTOVJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-9-2-3-12-13(4-9)24-17-14(12)16(19-8-20-17)22-11-5-10-6-21-23-15(10)18-7-11/h5-9H,2-4H2,1H3,(H,18,21,23)(H,19,20,22).
What are the key properties of 7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 336.42 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123842454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).