2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate

C60H54N12O7S3 — CID 146424638

About 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate

2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 146424638) has the molecular formula C60H54N12O7S3 and a molecular weight of 1151.37 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 146424638
• Molecular Formula: C60H54N12O7S3
• Molecular Weight: 1151.37 g/mol
• Exact Mass: 1150.34
• IUPAC Name: 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate
• SMILES: COc1ccc(-c2csc3nc(CCOC(=O)c4c(C)sc5nc(-c6ccccn6)nc(N)c45)nc(N(C)Cc4cc(-c5cccc(-c6nc(NCC(=O)N7CCC(O)CC7)c7c(-c8ccccc8)c(C)sc7n6)n5)co4)c23)cc1OC
• InChI: InChI=1S/C60H54N12O7S3/c1-32-47(34-12-7-6-8-13-34)51-55(63-28-46(74)72-23-19-37(73)20-24-72)68-54(70-59(51)81-32)42-16-11-15-40(64-42)36-26-38(79-30-36)29-71(3)56-49-39(35-17-18-43(76-4)44(27-35)77-5)31-80-57(49)66-45(65-56)21-25-78-60(75)48-33(2)82-58-50(48)52(61)67-53(69-58)41-14-9-10-22-62-41/h6-18,22,26-27,30-31,37,73H,19-21,23-25,28-29H2,1-5H3,(H2,61,67,69)(H,63,68,70)
• InChIKey: YLGJNSSHJDECKA-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 242.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.37
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate (CID 146424638) is 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate is COc1ccc(-c2csc3nc(CCOC(=O)c4c(C)sc5nc(-c6ccccn6)nc(N)c45)nc(N(C)Cc4cc(-c5cccc(-c6nc(NCC(=O)N7CCC(O)CC7)c7c(-c8ccccc8)c(C)sc7n6)n5)co4)c23)cc1OC.

What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is YLGJNSSHJDECKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N12O7S3/c1-32-47(34-12-7-6-8-13-34)51-55(63-28-46(74)72-23-19-37(73)20-24-72)68-54(70-59(51)81-32)42-16-11-15-40(64-42)36-26-38(79-30-36)29-71(3)56-49-39(35-17-18-43(76-4)44(27-35)77-5)31-80-57(49)66-45(65-56)21-25-78-60(75)48-33(2)82-58-50(48)52(61)67-53(69-58)41-14-9-10-22-62-41/h6-18,22,26-27,30-31,37,73H,19-21,23-25,28-29H2,1-5H3,(H2,61,67,69)(H,63,68,70).

What are the key properties of 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate?

2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 1151.37 g/mol, XLogP of 11.07, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,4-dimethoxyphenyl)-4-[[4-[6-[4-[[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]amino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]furan-2-yl]methyl-methylamino]thieno[2,3-d]pyrimidin-2-yl]ethyl 4-amino-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 146424638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).