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

C30H37N7O3S2 — CID 70699406

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

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-6-sulfanylheptane-1,4-dione (PubChem CID 70699406) has the molecular formula C30H37N7O3S2 and a molecular weight of 607.81 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]-6-methyl-6-sulfanylheptane-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]-6-methyl-6-sulfanylheptane-1,4-dione
• PubChem CID: 70699406
• Molecular Formula: C30H37N7O3S2
• Molecular Weight: 607.81 g/mol
• Exact Mass: 607.24
• IUPAC Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-6-sulfanylheptane-1,4-dione
• SMILES: CC(C)(S)CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C30H37N7O3S2/c1-30(2,41)17-20(38)6-7-26(39)36-10-8-35(9-11-36)19-21-16-25-27(42-21)29(37-12-14-40-15-13-37)33-28(32-25)22-4-3-5-24-23(22)18-31-34-24/h3-5,16,18,41H,6-15,17,19H2,1-2H3,(H,31,34)
• InChIKey: WOKIWNSEJOORTK-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 107.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.81
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', '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]-6-methyl-6-sulfanylheptane-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]-6-methyl-6-sulfanylheptane-1,4-dione (CID 70699406) is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-6-sulfanylheptane-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]-6-methyl-6-sulfanylheptane-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]-6-methyl-6-sulfanylheptane-1,4-dione is CC(C)(S)CC(=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]-6-methyl-6-sulfanylheptane-1,4-dione?

The InChIKey is WOKIWNSEJOORTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S2/c1-30(2,41)17-20(38)6-7-26(39)36-10-8-35(9-11-36)19-21-16-25-27(42-21)29(37-12-14-40-15-13-37)33-28(32-25)22-4-3-5-24-23(22)18-31-34-24/h3-5,16,18,41H,6-15,17,19H2,1-2H3,(H,31,34).

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]-6-methyl-6-sulfanylheptane-1,4-dione?

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-6-sulfanylheptane-1,4-dione has a molecular weight of 607.81 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]-6-methyl-6-sulfanylheptane-1,4-dione is sourced from PubChem (CID 70699406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).