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

C39H36F3N13O5S2 — CID 159433732

About (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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 159433732) has the molecular formula C39H36F3N13O5S2 and a molecular weight of 887.93 g/mol. Its IUPAC name is (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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: 159433732
• Molecular Formula: C39H36F3N13O5S2
• Molecular Weight: 887.93 g/mol
• Exact Mass: 887.24
• IUPAC Name: (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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
• SMILES: COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCCC(F)(F)F)C3.COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
• InChI: InChI=1S/C21H20F3N7O2S.C18H16N6O3S/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;1-27-11-7-24-13(4-5-21-24)22-15(11)23-16-14-10-3-2-9(18(25)26)6-12(10)28-17(14)20-8-19-16/h4,6,9-11H,2-3,5,7-8H2,1H3,(H,25,32)(H,26,27,29,30);4-5,7-9H,2-3,6H2,1H3,(H,25,26)(H,19,20,22,23)/t11-;9-/m00/s1
• InChIKey: LRHQALKXKMTYRE-UIAFZIJMSA-N
• XLogP: 6.34
• TPSA: 220.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.93
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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 159433732) is (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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.COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3.

What is the InChIKey of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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 LRHQALKXKMTYRE-UIAFZIJMSA-N. The full InChI is InChI=1S/C21H20F3N7O2S.C18H16N6O3S/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;1-27-11-7-24-13(4-5-21-24)22-15(11)23-16-14-10-3-2-9(18(25)26)6-12(10)28-17(14)20-8-19-16/h4,6,9-11H,2-3,5,7-8H2,1H3,(H,25,32)(H,26,27,29,30);4-5,7-9H,2-3,6H2,1H3,(H,25,26)(H,19,20,22,23)/t11-;9-/m00/s1.

What are the key properties of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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 887.93 g/mol, XLogP of 6.34, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;(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 159433732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).