ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate

C25H25F2N7O3S — CID 66977696

About ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate

ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 66977696) has the molecular formula C25H25F2N7O3S and a molecular weight of 541.58 g/mol. Its IUPAC name is ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
• PubChem CID: 66977696
• Molecular Formula: C25H25F2N7O3S
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.17
• IUPAC Name: ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cc(F)c(N)c(F)c4)nc(N4CCOCC4)c3s2)nc1
• InChI: InChI=1S/C25H25F2N7O3S/c1-3-37-24(35)15-11-29-25(30-12-15)33(2)13-16-10-19-21(38-16)23(34-4-6-36-7-5-34)32-22(31-19)14-8-17(26)20(28)18(27)9-14/h8-12H,3-7,13,28H2,1-2H3
• InChIKey: BRPWHYWDAWIEIU-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 119.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 66977696) is ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(-c4cc(F)c(N)c(F)c4)nc(N4CCOCC4)c3s2)nc1.

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

The InChIKey is BRPWHYWDAWIEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3S/c1-3-37-24(35)15-11-29-25(30-12-15)33(2)13-16-10-19-21(38-16)23(34-4-6-36-7-5-34)32-22(31-19)14-8-17(26)20(28)18(27)9-14/h8-12H,3-7,13,28H2,1-2H3.

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

ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 541.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(4-amino-3,5-difluorophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 66977696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).