1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione

C34H34N6O3S — CID 123646757

About 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione

1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione (PubChem CID 123646757) has the molecular formula C34H34N6O3S and a molecular weight of 606.75 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione
• PubChem CID: 123646757
• Molecular Formula: C34H34N6O3S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.24
• IUPAC Name: 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione
• SMILES: [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(C3=CCN(C(=O)CCC(=O)C=Cc4ccccc4)CC3)cc2n1
• InChI: InChI=1S/C34H34N6O3S/c35-22-27-26(7-4-8-28(27)36)33-37-29-21-30(44-32(29)34(38-33)40-17-19-43-20-18-40)24-13-15-39(16-14-24)31(42)12-11-25(41)10-9-23-5-2-1-3-6-23/h1-10,13,21-22,35H,11-12,14-20,36H2/b10-9?,35-22+
• InChIKey: MXUGGAVGHIWZRM-APUBCPDOSA-N
• XLogP: 5.45
• TPSA: 125.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione?

The IUPAC name of 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione (CID 123646757) is 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione.

What is the SMILES notation for 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione?

The canonical SMILES for 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione is [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(C3=CCN(C(=O)CCC(=O)C=Cc4ccccc4)CC3)cc2n1.

What is the InChIKey of 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione?

The InChIKey is MXUGGAVGHIWZRM-APUBCPDOSA-N. The full InChI is InChI=1S/C34H34N6O3S/c35-22-27-26(7-4-8-28(27)36)33-37-29-21-30(44-32(29)34(38-33)40-17-19-43-20-18-40)24-13-15-39(16-14-24)31(42)12-11-25(41)10-9-23-5-2-1-3-6-23/h1-10,13,21-22,35H,11-12,14-20,36H2/b10-9?,35-22+.

What are the key properties of 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione?

1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione has a molecular weight of 606.75 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione is sourced from PubChem (CID 123646757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).