ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

C32H37N9O3S — CID 66977517

About ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 66977517) has the molecular formula C32H37N9O3S and a molecular weight of 627.78 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
• PubChem CID: 66977517
• Molecular Formula: C32H37N9O3S
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.27
• IUPAC Name: ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N2CCC(CN(C)Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)nc1
• InChI: InChI=1S/C32H37N9O3S/c1-3-44-31(42)22-16-33-32(34-17-22)41-9-7-21(8-10-41)19-39(2)20-23-15-27-28(45-23)30(40-11-13-43-14-12-40)37-29(36-27)24-5-4-6-26-25(24)18-35-38-26/h4-6,15-18,21H,3,7-14,19-20H2,1-2H3,(H,35,38)
• InChIKey: PAPJBLRHKZTQCI-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 125.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (CID 66977517) is ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC(CN(C)Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)nc1.

What is the InChIKey of ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?

The InChIKey is PAPJBLRHKZTQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O3S/c1-3-44-31(42)22-16-33-32(34-17-22)41-9-7-21(8-10-41)19-39(2)20-23-15-27-28(45-23)30(40-11-13-43-14-12-40)37-29(36-27)24-5-4-6-26-25(24)18-35-38-26/h4-6,15-18,21H,3,7-14,19-20H2,1-2H3,(H,35,38).

What are the key properties of ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?

ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 627.78 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 66977517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).