2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone

C23H27ClN6O3 — CID 166101418

IUPAC2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCn1cc(Cc2ccccc2OCC(=O)N2CCC(CO)CC2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C23H27ClN6O3/c1-29-12-17(22(28-29)18-11-20(24)27-23(25)26-18)10-16-4-2-3-5-19(16)33-14-21(32)30-8-6-15(13-31)7-9-30/h2-5,11-12,15,31H,6-10,13-14H2,1H3,(H2,25,26,27)
InChIKeyHJQGQCYHJZLJFP-UHFFFAOYSA-N
MW470.96 g/mol
LogP2.31
Rot. Bonds7

About 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone

2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 166101418) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID166101418
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Name2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCn1cc(Cc2ccccc2OCC(=O)N2CCC(CO)CC2)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C23H27ClN6O3/c1-29-12-17(22(28-29)18-11-20(24)27-23(25)26-18)10-16-4-2-3-5-19(16)33-14-21(32)30-8-6-15(13-31)7-9-30/h2-5,11-12,15,31H,6-10,13-14H2,1H3,(H2,25,26,27)
InChIKeyHJQGQCYHJZLJFP-UHFFFAOYSA-N
XLogP2.31
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 166101418) is 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone is Cn1cc(Cc2ccccc2OCC(=O)N2CCC(CO)CC2)c(-c2cc(Cl)nc(N)n2)n1.
What is the InChIKey of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is HJQGQCYHJZLJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-29-12-17(22(28-29)18-11-20(24)27-23(25)26-18)10-16-4-2-3-5-19(16)33-14-21(32)30-8-6-15(13-31)7-9-30/h2-5,11-12,15,31H,6-10,13-14H2,1H3,(H2,25,26,27).
What are the key properties of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone?
2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 470.96 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 166101418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).