1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione

C35H37N7O3S — CID 67054511

About 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione (PubChem CID 67054511) has the molecular formula C35H37N7O3S and a molecular weight of 635.79 g/mol. Its IUPAC name is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione
• PubChem CID: 67054511
• Molecular Formula: C35H37N7O3S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.27
• IUPAC Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione
• SMILES: CC(=Cc1ccccc1)C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C35H37N7O3S/c1-24(20-25-6-3-2-4-7-25)31(43)10-11-32(44)41-14-12-40(13-15-41)23-26-21-30-33(46-26)35(42-16-18-45-19-17-42)38-34(37-30)27-8-5-9-29-28(27)22-36-39-29/h2-9,20-22H,10-19,23H2,1H3,(H,36,39)
• InChIKey: UDTUHOKGPAAHJK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione (CID 67054511) is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione.

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

The canonical SMILES for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione is CC(=Cc1ccccc1)C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione?

The InChIKey is UDTUHOKGPAAHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O3S/c1-24(20-25-6-3-2-4-7-25)31(43)10-11-32(44)41-14-12-40(13-15-41)23-26-21-30-33(46-26)35(42-16-18-45-19-17-42)38-34(37-30)27-8-5-9-29-28(27)22-36-39-29/h2-9,20-22H,10-19,23H2,1H3,(H,36,39).

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

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione has a molecular weight of 635.79 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methyl-6-phenylhex-5-ene-1,4-dione is sourced from PubChem (CID 67054511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).