[1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol

C20H20ClFN6O — CID 59354561

IUPAC[1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncnc2)C1
InChIInChI=1S/C20H20ClFN6O/c21-17-6-15(3-4-18(17)22)26-20-25-9-16(14-7-23-12-24-8-14)19(27-20)28-5-1-2-13(10-28)11-29/h3-4,6-9,12-13,29H,1-2,5,10-11H2,(H,25,26,27)
InChIKeyIYWOCEPASAYBKA-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.68
Rot. Bonds5

About [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol

[1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 59354561) has the molecular formula C20H20ClFN6O and a molecular weight of 414.87 g/mol. Its IUPAC name is [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol
PubChem CID59354561
Molecular FormulaC20H20ClFN6O
Molecular Weight414.87 g/mol
Exact Mass414.14
IUPAC Name[1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncnc2)C1
InChIInChI=1S/C20H20ClFN6O/c21-17-6-15(3-4-18(17)22)26-20-25-9-16(14-7-23-12-24-8-14)19(27-20)28-5-1-2-13(10-28)11-29/h3-4,6-9,12-13,29H,1-2,5,10-11H2,(H,25,26,27)
InChIKeyIYWOCEPASAYBKA-UHFFFAOYSA-N
XLogP3.68
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol (CID 59354561) is [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol is OCC1CCCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncnc2)C1.
What is the InChIKey of [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol?
The InChIKey is IYWOCEPASAYBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O/c21-17-6-15(3-4-18(17)22)26-20-25-9-16(14-7-23-12-24-8-14)19(27-20)28-5-1-2-13(10-28)11-29/h3-4,6-9,12-13,29H,1-2,5,10-11H2,(H,25,26,27).
What are the key properties of [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol?
[1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 414.87 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 59354561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).