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

C32H33N7O3S2 — CID 67054488

About 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-thiophen-2-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-thiophen-2-ylhex-5-ene-1,4-dione (PubChem CID 67054488) has the molecular formula C32H33N7O3S2 and a molecular weight of 627.80 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-thiophen-2-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-thiophen-2-ylhex-5-ene-1,4-dione
• PubChem CID: 67054488
• Molecular Formula: C32H33N7O3S2
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.21
• IUPAC Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-thiophen-2-ylhex-5-ene-1,4-dione
• SMILES: O=C(C=Cc1cccs1)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C32H33N7O3S2/c40-22(6-8-23-3-2-18-43-23)7-9-29(41)38-12-10-37(11-13-38)21-24-19-28-30(44-24)32(39-14-16-42-17-15-39)35-31(34-28)25-4-1-5-27-26(25)20-33-36-27/h1-6,8,18-20H,7,9-17,21H2,(H,33,36)
• InChIKey: YJSYQNNFEGHYGE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	4.84
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-thiophen-2-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-thiophen-2-ylhex-5-ene-1,4-dione (CID 67054488) is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-thiophen-2-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-thiophen-2-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-thiophen-2-ylhex-5-ene-1,4-dione is O=C(C=Cc1cccs1)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-thiophen-2-ylhex-5-ene-1,4-dione?

The InChIKey is YJSYQNNFEGHYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3S2/c40-22(6-8-23-3-2-18-43-23)7-9-29(41)38-12-10-37(11-13-38)21-24-19-28-30(44-24)32(39-14-16-42-17-15-39)35-31(34-28)25-4-1-5-27-26(25)20-33-36-27/h1-6,8,18-20H,7,9-17,21H2,(H,33,36).

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-thiophen-2-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-thiophen-2-ylhex-5-ene-1,4-dione has a molecular weight of 627.80 g/mol, XLogP of 4.84, 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-thiophen-2-ylhex-5-ene-1,4-dione is sourced from PubChem (CID 67054488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).