N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide

C₄₇H₅₀N₁₀O₃S₂ — CID 154960566

About N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide

N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide (PubChem CID 154960566) has the molecular formula C₄₇H₅₀N₁₀O₃S₂ and a molecular weight of 867.12 g/mol. Its IUPAC name is N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide
• PubChem CID: 154960566
• Molecular Formula: C₄₇H₅₀N₁₀O₃S₂
• Molecular Weight: 867.12 g/mol
• Exact Mass: 866.35
• IUPAC Name: N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide
• SMILES: CC1=CC=C(N(C(=O)CC#N)C(C)(C)C)CC1(c1csc2cnc(Nc3ccc(CN4CCOCC4)cc3)nc12)c1csc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12
• InChI: InChI=1S/C47H50N10O3S2/c1-31-5-12-36(57(46(2,3)4)41(58)15-16-48)25-47(31,38-30-62-40-27-50-45(54-43(38)40)52-34-10-13-35(14-11-34)56-19-23-60-24-20-56)37-29-61-39-26-49-44(53-42(37)39)51-33-8-6-32(7-9-33)28-55-17-21-59-22-18-55/h5-14,26-27,29-30H,15,17-25,28H2,1-4H3,(H,49,51,53)(H,50,52,54)
• InChIKey: RCBBFIFYBYZDRN-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 144.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.12
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide?

The IUPAC name of N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide (CID 154960566) is N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide.

What is the SMILES notation for N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide?

The canonical SMILES for N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide is CC1=CC=C(N(C(=O)CC#N)C(C)(C)C)CC1(c1csc2cnc(Nc3ccc(CN4CCOCC4)cc3)nc12)c1csc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.

What is the InChIKey of N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide?

The InChIKey is RCBBFIFYBYZDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N10O3S2/c1-31-5-12-36(57(46(2,3)4)41(58)15-16-48)25-47(31,38-30-62-40-27-50-45(54-43(38)40)52-34-10-13-35(14-11-34)56-19-23-60-24-20-56)37-29-61-39-26-49-44(53-42(37)39)51-33-8-6-32(7-9-33)28-55-17-21-59-22-18-55/h5-14,26-27,29-30H,15,17-25,28H2,1-4H3,(H,49,51,53)(H,50,52,54).

What are the key properties of N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide?

N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide has a molecular weight of 867.12 g/mol, XLogP of 8.91, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-cyano-N-[4-methyl-5-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]-5-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-7-yl]cyclohexa-1,3-dien-1-yl]acetamide is sourced from PubChem (CID 154960566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154960566 — identifiers, structure, computed properties (public domain)

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