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

C35H37N7O3S — CID 58441345

About (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione

(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione (PubChem CID 58441345) has the molecular formula C35H37N7O3S and a molecular weight of 635.79 g/mol. Its IUPAC name is (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione
• PubChem CID: 58441345
• Molecular Formula: C35H37N7O3S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.27
• IUPAC Name: (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione
• SMILES: Cc1ccc(/C=C/C(=O)CCC(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)cc1
• InChI: InChI=1S/C35H37N7O3S/c1-24-5-7-25(8-6-24)9-10-26(43)11-12-32(44)41-15-13-40(14-16-41)23-27-21-31-33(46-27)35(42-17-19-45-20-18-42)38-34(37-31)28-3-2-4-30-29(28)22-36-39-30/h2-10,21-22H,11-20,23H2,1H3,(H,36,39)/b10-9+
• InChIKey: ANUREXBUKPMYCP-MDZDMXLPSA-N
• XLogP: 5.09
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	5.09
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-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione?

The IUPAC name of (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione (CID 58441345) is (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-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]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione?

The canonical SMILES for (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione is Cc1ccc(/C=C/C(=O)CCC(=O)N2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)cc1.

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

The InChIKey is ANUREXBUKPMYCP-MDZDMXLPSA-N. The full InChI is InChI=1S/C35H37N7O3S/c1-24-5-7-25(8-6-24)9-10-26(43)11-12-32(44)41-15-13-40(14-16-41)23-27-21-31-33(46-27)35(42-17-19-45-20-18-42)38-34(37-31)28-3-2-4-30-29(28)22-36-39-30/h2-10,21-22H,11-20,23H2,1H3,(H,36,39)/b10-9+.

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

(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione has a molecular weight of 635.79 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]methyl]piperazin-1-yl]-6-(4-methylphenyl)hex-5-ene-1,4-dione is sourced from PubChem (CID 58441345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).