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

C25H18ClFN4O2 — CID 11576231

IUPAC[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol
SMILESOCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C25H18ClFN4O2/c26-23-12-21(9-10-24(23)33-15-17-3-1-4-19(27)11-17)31-25-18(13-28-16-29-25)7-8-20-5-2-6-22(14-32)30-20/h1-6,9-13,16,32H,14-15H2,(H,28,29,31)
InChIKeyKLYDITFOXCQQER-UHFFFAOYSA-N
MW460.90 g/mol
LogP4.88
Rot. Bonds6

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

[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol (PubChem CID 11576231) has the molecular formula C25H18ClFN4O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is [6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol
PubChem CID11576231
Molecular FormulaC25H18ClFN4O2
Molecular Weight460.90 g/mol
Exact Mass460.11
IUPAC Name[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol
SMILESOCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C25H18ClFN4O2/c26-23-12-21(9-10-24(23)33-15-17-3-1-4-19(27)11-17)31-25-18(13-28-16-29-25)7-8-20-5-2-6-22(14-32)30-20/h1-6,9-13,16,32H,14-15H2,(H,28,29,31)
InChIKeyKLYDITFOXCQQER-UHFFFAOYSA-N
XLogP4.88
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol?
The IUPAC name of [6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol (CID 11576231) is [6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol is OCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1.
What is the InChIKey of [6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol?
The InChIKey is KLYDITFOXCQQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O2/c26-23-12-21(9-10-24(23)33-15-17-3-1-4-19(27)11-17)31-25-18(13-28-16-29-25)7-8-20-5-2-6-22(14-32)30-20/h1-6,9-13,16,32H,14-15H2,(H,28,29,31).
What are the key properties of [6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol?
[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol has a molecular weight of 460.90 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methanol is sourced from PubChem (CID 11576231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).