3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide

C21H19F2N5O2 — CID 67451895

IUPAC3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide
SMILESNC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1
InChIInChI=1S/C21H19F2N5O2/c22-14-7-21(8-14,18-16(23)2-1-5-25-18)11-28-20-26-9-13(10-27-20)15-6-12(19(24)30)3-4-17(15)29/h1-6,9-10,14,29H,7-8,11H2,(H2,24,30)(H,26,27,28)
InChIKeyYAQHACFJLYJXDD-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.96
Rot. Bonds6

About 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide

3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide (PubChem CID 67451895) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide
PubChem CID67451895
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide
SMILESNC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1
InChIInChI=1S/C21H19F2N5O2/c22-14-7-21(8-14,18-16(23)2-1-5-25-18)11-28-20-26-9-13(10-27-20)15-6-12(19(24)30)3-4-17(15)29/h1-6,9-10,14,29H,7-8,11H2,(H2,24,30)(H,26,27,28)
InChIKeyYAQHACFJLYJXDD-UHFFFAOYSA-N
XLogP2.96
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide (CID 67451895) is 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide is NC(=O)c1ccc(O)c(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1.
What is the InChIKey of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide?
The InChIKey is YAQHACFJLYJXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c22-14-7-21(8-14,18-16(23)2-1-5-25-18)11-28-20-26-9-13(10-27-20)15-6-12(19(24)30)3-4-17(15)29/h1-6,9-10,14,29H,7-8,11H2,(H2,24,30)(H,26,27,28).
What are the key properties of 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide?
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide has a molecular weight of 411.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 67451895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).