1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea

C27H22ClFN6O2 — CID 11720499

About 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea

1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea (PubChem CID 11720499) has the molecular formula C27H22ClFN6O2 and a molecular weight of 516.96 g/mol. Its IUPAC name is 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea
• PubChem CID: 11720499
• Molecular Formula: C27H22ClFN6O2
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea
• SMILES: CNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
• InChI: InChI=1S/C27H22ClFN6O2/c1-30-27(36)32-15-23-7-3-6-21(34-23)9-8-19-14-31-17-33-26(19)35-22-10-11-25(24(28)13-22)37-16-18-4-2-5-20(29)12-18/h2-7,10-14,17H,15-16H2,1H3,(H2,30,32,36)(H,31,33,35)
• InChIKey: BIMWWEYHEVYXDA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea?

The IUPAC name of 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea (CID 11720499) is 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea.

What is the SMILES notation for 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea?

The canonical SMILES for 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea is CNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1.

What is the InChIKey of 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea?

The InChIKey is BIMWWEYHEVYXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O2/c1-30-27(36)32-15-23-7-3-6-21(34-23)9-8-19-14-31-17-33-26(19)35-22-10-11-25(24(28)13-22)37-16-18-4-2-5-20(29)12-18/h2-7,10-14,17H,15-16H2,1H3,(H2,30,32,36)(H,31,33,35).

What are the key properties of 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea?

1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea has a molecular weight of 516.96 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-methylurea is sourced from PubChem (CID 11720499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).