1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea

C26H20ClFN6O2S — CID 59982242

About 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea

1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea (PubChem CID 59982242) has the molecular formula C26H20ClFN6O2S and a molecular weight of 535.00 g/mol. Its IUPAC name is 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea
• PubChem CID: 59982242
• Molecular Formula: C26H20ClFN6O2S
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.10
• IUPAC Name: 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea
• SMILES: N#CCCNC(=O)NCC#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
• InChI: InChI=1S/C26H20ClFN6O2S/c27-22-13-19(7-8-23(22)36-15-17-4-1-5-18(28)12-17)34-24-21-14-20(37-25(21)33-16-32-24)6-2-10-30-26(35)31-11-3-9-29/h1,4-5,7-8,12-14,16H,3,10-11,15H2,(H2,30,31,35)(H,32,33,34)
• InChIKey: PFHWCZCZURCNQF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 111.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea?

The IUPAC name of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea (CID 59982242) is 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea.

What is the SMILES notation for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea?

The canonical SMILES for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea is N#CCCNC(=O)NCC#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1.

What is the InChIKey of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea?

The InChIKey is PFHWCZCZURCNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O2S/c27-22-13-19(7-8-23(22)36-15-17-4-1-5-18(28)12-17)34-24-21-14-20(37-25(21)33-16-32-24)6-2-10-30-26(35)31-11-3-9-29/h1,4-5,7-8,12-14,16H,3,10-11,15H2,(H2,30,31,35)(H,32,33,34).

What are the key properties of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea?

1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea has a molecular weight of 535.00 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[2,3-d]pyrimidin-6-yl]prop-2-ynyl]-3-(2-cyanoethyl)urea is sourced from PubChem (CID 59982242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).