(E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

C29H33N7O3S — CID 58441294

About (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

(E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (PubChem CID 58441294) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
• PubChem CID: 58441294
• Molecular Formula: C29H33N7O3S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.24
• IUPAC Name: (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
• SMILES: C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4ccnc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C29H33N7O3S/c1-2-3-20(37)4-5-25(38)35-12-10-34(11-13-35)19-21-18-24-26(40-21)29(36-14-16-39-17-15-36)33-28(32-24)23-7-9-31-27-22(23)6-8-30-27/h2-3,6-9,18H,4-5,10-17,19H2,1H3,(H,30,31)/b3-2+
• InChIKey: SPBZQPCQONAENG-NSCUHMNNSA-N
• XLogP: 3.64
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

The IUPAC name of (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (CID 58441294) is (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione.

What is the SMILES notation for (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

The canonical SMILES for (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4ccnc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

The InChIKey is SPBZQPCQONAENG-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-2-3-20(37)4-5-25(38)35-12-10-34(11-13-35)19-21-18-24-26(40-21)29(36-14-16-39-17-15-36)33-28(32-24)23-7-9-31-27-22(23)6-8-30-27/h2-3,6-9,18H,4-5,10-17,19H2,1H3,(H,30,31)/b3-2+.

What are the key properties of (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione?

(E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione has a molecular weight of 559.70 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione is sourced from PubChem (CID 58441294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).