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

C33H34N8O3S — CID 67054504

About 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-pyridin-3-ylhex-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]-6-pyridin-3-ylhex-5-ene-1,4-dione (PubChem CID 67054504) has the molecular formula C33H34N8O3S and a molecular weight of 622.76 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-pyridin-3-ylhex-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]-6-pyridin-3-ylhex-5-ene-1,4-dione
• PubChem CID: 67054504
• Molecular Formula: C33H34N8O3S
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.25
• IUPAC Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-pyridin-3-ylhex-5-ene-1,4-dione
• SMILES: O=C(C=Cc1cccnc1)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C33H34N8O3S/c42-24(7-6-23-3-2-10-34-20-23)8-9-30(43)40-13-11-39(12-14-40)22-25-19-29-31(45-25)33(41-15-17-44-18-16-41)37-32(36-29)26-4-1-5-28-27(26)21-35-38-28/h1-7,10,19-21H,8-9,11-18,22H2,(H,35,38)
• InChIKey: NMKRETMNCBGXGG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 120.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-6-pyridin-3-ylhex-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]-6-pyridin-3-ylhex-5-ene-1,4-dione (CID 67054504) is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-pyridin-3-ylhex-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]-6-pyridin-3-ylhex-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]-6-pyridin-3-ylhex-5-ene-1,4-dione is O=C(C=Cc1cccnc1)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-pyridin-3-ylhex-5-ene-1,4-dione?

The InChIKey is NMKRETMNCBGXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3S/c42-24(7-6-23-3-2-10-34-20-23)8-9-30(43)40-13-11-39(12-14-40)22-25-19-29-31(45-25)33(41-15-17-44-18-16-41)37-32(36-29)26-4-1-5-28-27(26)21-35-38-28/h1-7,10,19-21H,8-9,11-18,22H2,(H,35,38).

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-pyridin-3-ylhex-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]-6-pyridin-3-ylhex-5-ene-1,4-dione has a molecular weight of 622.76 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 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-pyridin-3-ylhex-5-ene-1,4-dione is sourced from PubChem (CID 67054504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).