(7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H20F3N7O2S — CID 134598851

IUPAC(7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCCC(F)(F)F)C3
InChIInChI=1S/C21H20F3N7O2S/c1-33-13-9-31-15(4-6-28-31)29-17(13)30-18-16-12-3-2-11(19(32)25-7-5-21(22,23)24)8-14(12)34-20(16)27-10-26-18/h4,6,9-11H,2-3,5,7-8H2,1H3,(H,25,32)(H,26,27,29,30)/t11-/m0/s1
InChIKeyLEWFKKWUHPZBNT-NSHDSACASA-N
MW491.50 g/mol
LogP3.66
Rot. Bonds6

About (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 134598851) has the molecular formula C21H20F3N7O2S and a molecular weight of 491.50 g/mol. Its IUPAC name is (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID134598851
Molecular FormulaC21H20F3N7O2S
Molecular Weight491.50 g/mol
Exact Mass491.14
IUPAC Name(7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCCC(F)(F)F)C3
InChIInChI=1S/C21H20F3N7O2S/c1-33-13-9-31-15(4-6-28-31)29-17(13)30-18-16-12-3-2-11(19(32)25-7-5-21(22,23)24)8-14(12)34-20(16)27-10-26-18/h4,6,9-11H,2-3,5,7-8H2,1H3,(H,25,32)(H,26,27,29,30)/t11-/m0/s1
InChIKeyLEWFKKWUHPZBNT-NSHDSACASA-N
XLogP3.66
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 134598851) is (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCCC(F)(F)F)C3.
What is the InChIKey of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is LEWFKKWUHPZBNT-NSHDSACASA-N. The full InChI is InChI=1S/C21H20F3N7O2S/c1-33-13-9-31-15(4-6-28-31)29-17(13)30-18-16-12-3-2-11(19(32)25-7-5-21(22,23)24)8-14(12)34-20(16)27-10-26-18/h4,6,9-11H,2-3,5,7-8H2,1H3,(H,25,32)(H,26,27,29,30)/t11-/m0/s1.
What are the key properties of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 134598851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).