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

C48H55N13O5S2 — CID 158870293

About [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 158870293) has the molecular formula C48H55N13O5S2 and a molecular weight of 958.19 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 158870293
• Molecular Formula: C48H55N13O5S2
• Molecular Weight: 958.19 g/mol
• Exact Mass: 957.39
• IUPAC Name: [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(N(C)CCN(C)C)CC1)C3.COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
• InChI: InChI=1S/C29H38N8O2S.C19H17N5O3S/c1-34(2)13-14-35(3)20-8-11-36(12-9-20)29(38)19-5-6-22-25(15-19)40-28-26(22)27(30-18-31-28)33-23-16-21-7-10-32-37(21)17-24(23)39-4;1-27-14-8-24-11(4-5-22-24)7-13(14)23-17-16-12-3-2-10(19(25)26)6-15(12)28-18(16)21-9-20-17/h7,10,16-20H,5-6,8-9,11-15H2,1-4H3,(H,30,31,33);4-5,7-10H,2-3,6H2,1H3,(H,25,26)(H,20,21,23)/t19-;10-/m00/s1
• InChIKey: JBTIGMVXMCMRAR-YUCCWVHNSA-N
• XLogP: 6.96
• TPSA: 192.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.19
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 158870293) is [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCC(N(C)CCN(C)C)CC1)C3.COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3.

What is the InChIKey of [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is JBTIGMVXMCMRAR-YUCCWVHNSA-N. The full InChI is InChI=1S/C29H38N8O2S.C19H17N5O3S/c1-34(2)13-14-35(3)20-8-11-36(12-9-20)29(38)19-5-6-22-25(15-19)40-28-26(22)27(30-18-31-28)33-23-16-21-7-10-32-37(21)17-24(23)39-4;1-27-14-8-24-11(4-5-22-24)7-13(14)23-17-16-12-3-2-10(19(25)26)6-15(12)28-18(16)21-9-20-17/h7,10,16-20H,5-6,8-9,11-15H2,1-4H3,(H,30,31,33);4-5,7-10H,2-3,6H2,1H3,(H,25,26)(H,20,21,23)/t19-;10-/m00/s1.

What are the key properties of [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 958.19 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158870293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).