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

C30H38N7O3S+ — CID 78225547

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

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-4-ium-1-yl]-6-methylheptane-1,4-dione (PubChem CID 78225547) has the molecular formula C30H38N7O3S+ and a molecular weight of 576.75 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-4-ium-1-yl]-6-methylheptane-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-4-ium-1-yl]-6-methylheptane-1,4-dione
• PubChem CID: 78225547
• Molecular Formula: C30H38N7O3S+
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.28
• IUPAC Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-4-ium-1-yl]-6-methylheptane-1,4-dione
• SMILES: CC(C)CC(=O)CCC(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C30H37N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,17-18,20H,6-16,19H2,1-2H3,(H,31,34)/p+1
• InChIKey: FCQVIJBYRHIDPN-UHFFFAOYSA-O
• XLogP: 2.69
• TPSA: 108.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-4-ium-1-yl]-6-methylheptane-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-4-ium-1-yl]-6-methylheptane-1,4-dione (CID 78225547) is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-4-ium-1-yl]-6-methylheptane-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-4-ium-1-yl]-6-methylheptane-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-4-ium-1-yl]-6-methylheptane-1,4-dione is CC(C)CC(=O)CCC(=O)N1CC[NH+](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-4-ium-1-yl]-6-methylheptane-1,4-dione?

The InChIKey is FCQVIJBYRHIDPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H37N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,17-18,20H,6-16,19H2,1-2H3,(H,31,34)/p+1.

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-4-ium-1-yl]-6-methylheptane-1,4-dione?

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-4-ium-1-yl]-6-methylheptane-1,4-dione has a molecular weight of 576.75 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-4-ium-1-yl]-6-methylheptane-1,4-dione is sourced from PubChem (CID 78225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).