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

C32H31ClFN7O3 — CID 11570823

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

1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 11570823) has the molecular formula C32H31ClFN7O3 and a molecular weight of 616.10 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-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)urea
• PubChem CID: 11570823
• Molecular Formula: C32H31ClFN7O3
• Molecular Weight: 616.10 g/mol
• Exact Mass: 615.22
• IUPAC Name: 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)urea
• SMILES: O=C(NCCN1CCOCC1)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
• InChI: InChI=1S/C32H31ClFN7O3/c33-29-18-27(9-10-30(29)44-21-23-3-1-4-25(34)17-23)40-31-24(19-35-22-38-31)7-8-26-5-2-6-28(39-26)20-37-32(42)36-11-12-41-13-15-43-16-14-41/h1-6,9-10,17-19,22H,11-16,20-21H2,(H,35,38,40)(H2,36,37,42)
• InChIKey: IWURYTSDMCKLGH-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.10
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)urea (CID 11570823) is 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)urea.

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-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)urea is O=C(NCCN1CCOCC1)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-(2-morpholin-4-ylethyl)urea?

The InChIKey is IWURYTSDMCKLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN7O3/c33-29-18-27(9-10-30(29)44-21-23-3-1-4-25(34)17-23)40-31-24(19-35-22-38-31)7-8-26-5-2-6-28(39-26)20-37-32(42)36-11-12-41-13-15-43-16-14-41/h1-6,9-10,17-19,22H,11-16,20-21H2,(H,35,38,40)(H2,36,37,42).

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-(2-morpholin-4-ylethyl)urea?

1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 616.10 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 11570823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).