ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate

C26H29N7O3S — CID 66977876

About ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate

ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate (PubChem CID 66977876) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate
• PubChem CID: 66977876
• Molecular Formula: C26H29N7O3S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.21
• IUPAC Name: ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NC(C)(C)c2cc3nc(-c4ccc(N)cc4)nc(N4CCOCC4)c3s2)nc1
• InChI: InChI=1S/C26H29N7O3S/c1-4-36-24(34)17-14-28-25(29-15-17)32-26(2,3)20-13-19-21(37-20)23(33-9-11-35-12-10-33)31-22(30-19)16-5-7-18(27)8-6-16/h5-8,13-15H,4,9-12,27H2,1-3H3,(H,28,29,32)
• InChIKey: SGSVUQZVAFTEEI-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 128.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
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-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate (CID 66977876) is ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(C)(C)c2cc3nc(-c4ccc(N)cc4)nc(N4CCOCC4)c3s2)nc1.

What is the InChIKey of ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate?

The InChIKey is SGSVUQZVAFTEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-4-36-24(34)17-14-28-25(29-15-17)32-26(2,3)20-13-19-21(37-20)23(33-9-11-35-12-10-33)31-22(30-19)16-5-7-18(27)8-6-16/h5-8,13-15H,4,9-12,27H2,1-3H3,(H,28,29,32).

What are the key properties of ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate?

ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate has a molecular weight of 519.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 66977876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).