(7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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

C38H37N13O6S2 — CID 157057842

About (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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 (PubChem CID 157057842) has the molecular formula C38H37N13O6S2 and a molecular weight of 835.93 g/mol. Its IUPAC name is (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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.

Molecular Properties

• Compound Name: (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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
• PubChem CID: 157057842
• Molecular Formula: C38H37N13O6S2
• Molecular Weight: 835.93 g/mol
• Exact Mass: 835.24
• IUPAC Name: (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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
• SMILES: COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCCO)C3.COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
• InChI: InChI=1S/C20H21N7O3S.C18H16N6O3S/c1-30-13-9-27-15(4-5-24-27)25-17(13)26-18-16-12-3-2-11(19(29)21-6-7-28)8-14(12)31-20(16)23-10-22-18;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/h4-5,9-11,28H,2-3,6-8H2,1H3,(H,21,29)(H,22,23,25,26);4-5,7-9H,2-3,6H2,1H3,(H,25,26)(H,19,20,22,23)/t11-;9-/m00/s1
• InChIKey: AAYWGOMHZDYOSK-UIAFZIJMSA-N
• XLogP: 4.38
• TPSA: 241.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.93
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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?

The IUPAC name of (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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 (CID 157057842) is (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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.

What is the SMILES notation for (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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?

The canonical SMILES for (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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 is COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCCO)C3.COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3.

What is the InChIKey of (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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?

The InChIKey is AAYWGOMHZDYOSK-UIAFZIJMSA-N. The full InChI is InChI=1S/C20H21N7O3S.C18H16N6O3S/c1-30-13-9-27-15(4-5-24-27)25-17(13)26-18-16-12-3-2-11(19(29)21-6-7-28)8-14(12)31-20(16)23-10-22-18;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/h4-5,9-11,28H,2-3,6-8H2,1H3,(H,21,29)(H,22,23,25,26);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)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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 has a molecular weight of 835.93 g/mol, XLogP of 4.38, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-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 is sourced from PubChem (CID 157057842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).