3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one

C24H29N7O2S — CID 143572398

About 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one

3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 143572398) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one
• PubChem CID: 143572398
• Molecular Formula: C24H29N7O2S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.21
• IUPAC Name: 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one
• SMILES: [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CCC(=O)N3CCNCC3)cc2n1
• InChI: InChI=1S/C24H29N7O2S/c25-15-18-17(2-1-3-19(18)26)23-28-20-14-16(4-5-21(32)30-8-6-27-7-9-30)34-22(20)24(29-23)31-10-12-33-13-11-31/h1-3,14-15,25,27H,4-13,26H2/b25-15+
• InChIKey: FJCHQHBGKQNREN-MFKUBSTISA-N
• XLogP: 2.14
• TPSA: 120.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one?

The IUPAC name of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one (CID 143572398) is 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one.

What is the SMILES notation for 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one?

The canonical SMILES for 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one is [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CCC(=O)N3CCNCC3)cc2n1.

What is the InChIKey of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one?

The InChIKey is FJCHQHBGKQNREN-MFKUBSTISA-N. The full InChI is InChI=1S/C24H29N7O2S/c25-15-18-17(2-1-3-19(18)26)23-28-20-14-16(4-5-21(32)30-8-6-27-7-9-30)34-22(20)24(29-23)31-10-12-33-13-11-31/h1-3,14-15,25,27H,4-13,26H2/b25-15+.

What are the key properties of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one?

3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 479.61 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 143572398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).