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

C41H41N13O5S2 — CID 157109530

About (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(1-methylcyclobutyl)-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-(1-methylcyclobutyl)-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 157109530) has the molecular formula C41H41N13O5S2 and a molecular weight of 860.00 g/mol. Its IUPAC name is (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(1-methylcyclobutyl)-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)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(1-methylcyclobutyl)-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: 157109530
• Molecular Formula: C41H41N13O5S2
• Molecular Weight: 860.00 g/mol
• Exact Mass: 859.28
• IUPAC Name: (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(1-methylcyclobutyl)-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)NC1(C)CCC1)C3.COc1cn2nccc2nc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
• InChI: InChI=1S/C23H25N7O2S.C18H16N6O3S/c1-23(7-3-8-23)29-21(31)13-4-5-14-16(10-13)33-22-18(14)20(24-12-25-22)28-19-15(32-2)11-30-17(27-19)6-9-26-30;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/h6,9,11-13H,3-5,7-8,10H2,1-2H3,(H,29,31)(H,24,25,27,28);4-5,7-9H,2-3,6H2,1H3,(H,25,26)(H,19,20,22,23)/t13-;9-/m00/s1
• InChIKey: AGRKUEZDVJMVHO-YSLLJANASA-N
• XLogP: 6.33
• TPSA: 220.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.00
LogP ≤ 5	6.33
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]-N-(1-methylcyclobutyl)-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)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(1-methylcyclobutyl)-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 157109530) is (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(1-methylcyclobutyl)-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)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(1-methylcyclobutyl)-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)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(1-methylcyclobutyl)-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)NC1(C)CCC1)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]-N-(1-methylcyclobutyl)-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 AGRKUEZDVJMVHO-YSLLJANASA-N. The full InChI is InChI=1S/C23H25N7O2S.C18H16N6O3S/c1-23(7-3-8-23)29-21(31)13-4-5-14-16(10-13)33-22-18(14)20(24-12-25-22)28-19-15(32-2)11-30-17(27-19)6-9-26-30;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/h6,9,11-13H,3-5,7-8,10H2,1-2H3,(H,29,31)(H,24,25,27,28);4-5,7-9H,2-3,6H2,1H3,(H,25,26)(H,19,20,22,23)/t13-;9-/m00/s1.

What are the key properties of (7S)-4-[(6-methoxypyrazolo[1,5-a]pyrimidin-5-yl)amino]-N-(1-methylcyclobutyl)-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-(1-methylcyclobutyl)-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 860.00 g/mol, XLogP of 6.33, 9 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]-N-(1-methylcyclobutyl)-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 157109530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).