1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol

C23H27ClF2N6O2 — CID 166101829

IUPAC1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C23H27ClF2N6O2/c1-23(33)6-8-31(9-7-23)10-11-34-18-5-3-2-4-15(18)12-16-14-32(21(25)26)30-20(16)17-13-19(24)29-22(27)28-17/h2-5,13-14,21,33H,6-12H2,1H3,(H2,27,28,29)
InChIKeyOTJPAEGXEIKXMR-UHFFFAOYSA-N
MW492.96 g/mol
LogP3.79
Rot. Bonds8

About 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol

1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol (PubChem CID 166101829) has the molecular formula C23H27ClF2N6O2 and a molecular weight of 492.96 g/mol. Its IUPAC name is 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol
PubChem CID166101829
Molecular FormulaC23H27ClF2N6O2
Molecular Weight492.96 g/mol
Exact Mass492.19
IUPAC Name1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C23H27ClF2N6O2/c1-23(33)6-8-31(9-7-23)10-11-34-18-5-3-2-4-15(18)12-16-14-32(21(25)26)30-20(16)17-13-19(24)29-22(27)28-17/h2-5,13-14,21,33H,6-12H2,1H3,(H2,27,28,29)
InChIKeyOTJPAEGXEIKXMR-UHFFFAOYSA-N
XLogP3.79
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol (CID 166101829) is 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol is CC1(O)CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1.
What is the InChIKey of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol?
The InChIKey is OTJPAEGXEIKXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2N6O2/c1-23(33)6-8-31(9-7-23)10-11-34-18-5-3-2-4-15(18)12-16-14-32(21(25)26)30-20(16)17-13-19(24)29-22(27)28-17/h2-5,13-14,21,33H,6-12H2,1H3,(H2,27,28,29).
What are the key properties of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol?
1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol has a molecular weight of 492.96 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 166101829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).