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

C31H38N8O4S — CID 58441706

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

N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide (PubChem CID 58441706) has the molecular formula C31H38N8O4S and a molecular weight of 618.76 g/mol. Its IUPAC name is N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide.

Molecular Properties

• Compound Name: N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide
• PubChem CID: 58441706
• Molecular Formula: C31H38N8O4S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.27
• IUPAC Name: N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide
• SMILES: CCCC(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C31H38N8O4S/c1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25/h3,5-6,17-18H,2,4,7-16,19-20H2,1H3,(H,32,41)(H,33,36)
• InChIKey: BKCSVVJIEMMQAU-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 136.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide?

The IUPAC name of N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide (CID 58441706) is N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide.

What is the SMILES notation for N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide?

The canonical SMILES for N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide is CCCC(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide?

The InChIKey is BKCSVVJIEMMQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4S/c1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25/h3,5-6,17-18H,2,4,7-16,19-20H2,1H3,(H,32,41)(H,33,36).

What are the key properties of N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide?

N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide has a molecular weight of 618.76 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxoheptanamide is sourced from PubChem (CID 58441706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).