(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

C21H20F3N7OS — CID 87056294

IUPAC(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
SMILESCN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C21H20F3N7OS/c1-31(5-4-21(22,23)24)20(32)11-2-3-14-15(7-11)33-19-16(14)18(26-10-27-19)29-13-6-12-8-28-30-17(12)25-9-13/h6,8-11H,2-5,7H2,1H3,(H,25,28,30)(H,26,27,29)/t11-/m0/s1
InChIKeyWXJVOMZZSBBCGG-NSHDSACASA-N
MW475.50 g/mol
LogP4.22
Rot. Bonds5

About (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

(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 (PubChem CID 87056294) has the molecular formula C21H20F3N7OS and a molecular weight of 475.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87056294
Molecular FormulaC21H20F3N7OS
Molecular Weight475.50 g/mol
Exact Mass475.14
IUPAC Name(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
SMILESCN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5[nH]ncc5c4)c23)C1
InChIInChI=1S/C21H20F3N7OS/c1-31(5-4-21(22,23)24)20(32)11-2-3-14-15(7-11)33-19-16(14)18(26-10-27-19)29-13-6-12-8-28-30-17(12)25-9-13/h6,8-11H,2-5,7H2,1H3,(H,25,28,30)(H,26,27,29)/t11-/m0/s1
InChIKeyWXJVOMZZSBBCGG-NSHDSACASA-N
XLogP4.22
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 158905325
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)-4-(1H-indazol-5-ylamino)-N-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096257
(7S)-4-(1H-indazol-5-ylamino)-N-methyl-N-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096100
(7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096243
4-(1H-indazol-5-ylamino)-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118060845

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5[nH]ncc5c4)c23)C1.
What is the InChIKey of (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?
The InChIKey is WXJVOMZZSBBCGG-NSHDSACASA-N. The full InChI is InChI=1S/C21H20F3N7OS/c1-31(5-4-21(22,23)24)20(32)11-2-3-14-15(7-11)33-19-16(14)18(26-10-27-19)29-13-6-12-8-28-30-17(12)25-9-13/h6,8-11H,2-5,7H2,1H3,(H,25,28,30)(H,26,27,29)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87056294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).