2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid

C14H17FN6O3 — CID 163317732

IUPAC2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid
SMILESCc1cc(Nc2ncc(F)c(N3CCOCC3)n2)n(CC(=O)O)n1
InChIInChI=1S/C14H17FN6O3/c1-9-6-11(21(19-9)8-12(22)23)17-14-16-7-10(15)13(18-14)20-2-4-24-5-3-20/h6-7H,2-5,8H2,1H3,(H,22,23)(H,16,17,18)
InChIKeyNQGCJPSZCBWBKY-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.79
Rot. Bonds5

About 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid

2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid (PubChem CID 163317732) has the molecular formula C14H17FN6O3 and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid
PubChem CID163317732
Molecular FormulaC14H17FN6O3
Molecular Weight336.33 g/mol
Exact Mass336.13
IUPAC Name2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid
SMILESCc1cc(Nc2ncc(F)c(N3CCOCC3)n2)n(CC(=O)O)n1
InChIInChI=1S/C14H17FN6O3/c1-9-6-11(21(19-9)8-12(22)23)17-14-16-7-10(15)13(18-14)20-2-4-24-5-3-20/h6-7H,2-5,8H2,1H3,(H,22,23)(H,16,17,18)
InChIKeyNQGCJPSZCBWBKY-UHFFFAOYSA-N
XLogP0.79
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid (CID 163317732) is 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid is Cc1cc(Nc2ncc(F)c(N3CCOCC3)n2)n(CC(=O)O)n1.
What is the InChIKey of 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid?
The InChIKey is NQGCJPSZCBWBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN6O3/c1-9-6-11(21(19-9)8-12(22)23)17-14-16-7-10(15)13(18-14)20-2-4-24-5-3-20/h6-7H,2-5,8H2,1H3,(H,22,23)(H,16,17,18).
What are the key properties of 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid?
2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid has a molecular weight of 336.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 163317732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).