8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C47H57N15O3S2 — CID 121414565

About 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414565) has the molecular formula C47H57N15O3S2 and a molecular weight of 944.21 g/mol. Its IUPAC name is 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 121414565
• Molecular Formula: C47H57N15O3S2
• Molecular Weight: 944.21 g/mol
• Exact Mass: 943.42
• IUPAC Name: 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CNC(=O)C1CCc2c(sc3ncncc23)C1.COCCN(C)C(=O)C1CCc2c(sc3nc(Nc4cc5ccnn5cc4N(C)C)nc(Nc4cc5ccnn5cc4N(C)C)c23)C1CCN
• InChI: InChI=1S/C35H44N12O2S.C12H13N3OS/c1-43(2)28-19-46-21(10-13-37-46)17-26(28)39-32-30-25-8-7-24(34(48)45(5)15-16-49-6)23(9-12-36)31(25)50-33(30)42-35(41-32)40-27-18-22-11-14-38-47(22)20-29(27)44(3)4;1-13-11(16)7-2-3-8-9-5-14-6-15-12(9)17-10(8)4-7/h10-11,13-14,17-20,23-24H,7-9,12,15-16,36H2,1-6H3,(H2,39,40,41,42);5-7H,2-4H2,1H3,(H,13,16)
• InChIKey: ZDPJATJFSDFRMA-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 201.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.21
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414565) is 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CNC(=O)C1CCc2c(sc3ncncc23)C1.COCCN(C)C(=O)C1CCc2c(sc3nc(Nc4cc5ccnn5cc4N(C)C)nc(Nc4cc5ccnn5cc4N(C)C)c23)C1CCN.

What is the InChIKey of 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is ZDPJATJFSDFRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N12O2S.C12H13N3OS/c1-43(2)28-19-46-21(10-13-37-46)17-26(28)39-32-30-25-8-7-24(34(48)45(5)15-16-49-6)23(9-12-36)31(25)50-33(30)42-35(41-32)40-27-18-22-11-14-38-47(22)20-29(27)44(3)4;1-13-11(16)7-2-3-8-9-5-14-6-15-12(9)17-10(8)4-7/h10-11,13-14,17-20,23-24H,7-9,12,15-16,36H2,1-6H3,(H2,39,40,41,42);5-7H,2-4H2,1H3,(H,13,16).

What are the key properties of 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 944.21 g/mol, XLogP of 6.25, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-aminoethyl)-2,4-bis[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-(2-methoxyethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).