(E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione

C32H37N7O3S — CID 58441297

About (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione

(E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione (PubChem CID 58441297) has the molecular formula C32H37N7O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione.

Molecular Properties

• Compound Name: (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione
• PubChem CID: 58441297
• Molecular Formula: C32H37N7O3S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.27
• IUPAC Name: (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione
• SMILES: CN(C)C/C=C/C(=O)CCCC(=O)N1CC=C(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C32H37N7O3S/c1-37(2)13-5-7-23(40)6-3-10-29(41)38-14-11-22(12-15-38)28-20-27-30(43-28)32(39-16-18-42-19-17-39)35-31(34-27)24-8-4-9-26-25(24)21-33-36-26/h4-5,7-9,11,20-21H,3,6,10,12-19H2,1-2H3,(H,33,36)/b7-5+
• InChIKey: FHPDRPWQYWTTTN-FNORWQNLSA-N
• XLogP: 4.54
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	4.54
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)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione?

The IUPAC name of (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione (CID 58441297) is (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione.

What is the SMILES notation for (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione?

The canonical SMILES for (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione is CN(C)C/C=C/C(=O)CCCC(=O)N1CC=C(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione?

The InChIKey is FHPDRPWQYWTTTN-FNORWQNLSA-N. The full InChI is InChI=1S/C32H37N7O3S/c1-37(2)13-5-7-23(40)6-3-10-29(41)38-14-11-22(12-15-38)28-20-27-30(43-28)32(39-16-18-42-19-17-39)35-31(34-27)24-8-4-9-26-25(24)21-33-36-26/h4-5,7-9,11,20-21H,3,6,10,12-19H2,1-2H3,(H,33,36)/b7-5+.

What are the key properties of (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione?

(E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione has a molecular weight of 599.76 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-8-(dimethylamino)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]oct-6-ene-1,5-dione is sourced from PubChem (CID 58441297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).