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

C31H34N6O3S — CID 58441374

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

(E)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]non-6-ene-1,5-dione (PubChem CID 58441374) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is (E)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]non-6-ene-1,5-dione.

Molecular Properties

• Compound Name: (E)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]non-6-ene-1,5-dione
• PubChem CID: 58441374
• Molecular Formula: C31H34N6O3S
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.24
• IUPAC Name: (E)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]non-6-ene-1,5-dione
• SMILES: CC/C=C/C(=O)CCCC(=O)N1CC=C(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C31H34N6O3S/c1-2-3-6-22(38)7-4-10-28(39)36-13-11-21(12-14-36)27-19-26-29(41-27)31(37-15-17-40-18-16-37)34-30(33-26)23-8-5-9-25-24(23)20-32-35-25/h3,5-6,8-9,11,19-20H,2,4,7,10,12-18H2,1H3,(H,32,35)/b6-3+
• InChIKey: MYBBPRWIGKVWGU-ZZXKWVIFSA-N
• XLogP: 5.39
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]non-6-ene-1,5-dione?

The IUPAC name of (E)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]non-6-ene-1,5-dione (CID 58441374) is (E)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]non-6-ene-1,5-dione.

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

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

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

The InChIKey is MYBBPRWIGKVWGU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-2-3-6-22(38)7-4-10-28(39)36-13-11-21(12-14-36)27-19-26-29(41-27)31(37-15-17-40-18-16-37)34-30(33-26)23-8-5-9-25-24(23)20-32-35-25/h3,5-6,8-9,11,19-20H,2,4,7,10,12-18H2,1H3,(H,32,35)/b6-3+.

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

(E)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]non-6-ene-1,5-dione has a molecular weight of 570.72 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]non-6-ene-1,5-dione is sourced from PubChem (CID 58441374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).