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

C25H25F2N7O3S — CID 67452281

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

ethyl 2-[[2-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 67452281) has the molecular formula C25H25F2N7O3S and a molecular weight of 541.58 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
• PubChem CID: 67452281
• Molecular Formula: C25H25F2N7O3S
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.17
• IUPAC Name: ethyl 2-[[2-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N(C)Cc2cc3nc(N4CCOC(c5cc(F)c(N)c(F)c5)C4)ncc3s2)nc1
• InChI: InChI=1S/C25H25F2N7O3S/c1-3-36-23(35)15-9-29-24(30-10-15)33(2)12-16-8-19-21(38-16)11-31-25(32-19)34-4-5-37-20(13-34)14-6-17(26)22(28)18(27)7-14/h6-11,20H,3-5,12-13,28H2,1-2H3
• InChIKey: OBMQVBCJFPOBHP-UHFFFAOYSA-N
• XLogP: 3.73
• 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	3.73
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-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[[2-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 67452281) is ethyl 2-[[2-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)Cc2cc3nc(N4CCOC(c5cc(F)c(N)c(F)c5)C4)ncc3s2)nc1.

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

The InChIKey is OBMQVBCJFPOBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3S/c1-3-36-23(35)15-9-29-24(30-10-15)33(2)12-16-8-19-21(38-16)11-31-25(32-19)34-4-5-37-20(13-34)14-6-17(26)22(28)18(27)7-14/h6-11,20H,3-5,12-13,28H2,1-2H3.

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

ethyl 2-[[2-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 541.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-(4-amino-3,5-difluorophenyl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 67452281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).