6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene

C27H35N7O3S2 — CID 155722524

About 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene

6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene (PubChem CID 155722524) has the molecular formula C27H35N7O3S2 and a molecular weight of 569.76 g/mol. Its IUPAC name is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene.

Molecular Properties

• Compound Name: 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene
• PubChem CID: 155722524
• Molecular Formula: C27H35N7O3S2
• Molecular Weight: 569.76 g/mol
• Exact Mass: 569.22
• IUPAC Name: 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene
• SMILES: C=C/C(=C\C)SO.Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1
• InChI: InChI=1S/C22H27N7O2S.C5H8OS/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3;1-3-5(4-2)7-6/h4-7,14H,8-13H2,1-3H3,(H,23,25,26);3-4,6H,1H2,2H3/b;5-4+
• InChIKey: RAJXXIVRVBCSSU-RCKHEGBHSA-N
• XLogP: 4.99
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.76
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene?

The IUPAC name of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene (CID 155722524) is 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene.

What is the SMILES notation for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene?

The canonical SMILES for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene is C=C/C(=C\C)SO.Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1.

What is the InChIKey of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene?

The InChIKey is RAJXXIVRVBCSSU-RCKHEGBHSA-N. The full InChI is InChI=1S/C22H27N7O2S.C5H8OS/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3;1-3-5(4-2)7-6/h4-7,14H,8-13H2,1-3H3,(H,23,25,26);3-4,6H,1H2,2H3/b;5-4+.

What are the key properties of 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene?

6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene has a molecular weight of 569.76 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one;(3E)-3-hydroxysulfanylpenta-1,3-diene is sourced from PubChem (CID 155722524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).