N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine

C28H25F3N8O — CID 170735998

IUPACN-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine
SMILESCN1CCC(Oc2cc(Nc3ncc(-c4cnccn4)cn3)cc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)CC1
InChIInChI=1S/C28H25F3N8O/c1-39-8-4-21(5-9-39)40-22-11-17(26-37-23-3-2-19(28(29,30)31)12-24(23)38-26)10-20(13-22)36-27-34-14-18(15-35-27)25-16-32-6-7-33-25/h2-3,6-7,10-16,21H,4-5,8-9H2,1H3,(H,37,38)(H,34,35,36)
InChIKeyGXBMANZWDBYONY-UHFFFAOYSA-N
MW546.56 g/mol
LogP5.71
Rot. Bonds6

About N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine

N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine (PubChem CID 170735998) has the molecular formula C28H25F3N8O and a molecular weight of 546.56 g/mol. Its IUPAC name is N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine
PubChem CID170735998
Molecular FormulaC28H25F3N8O
Molecular Weight546.56 g/mol
Exact Mass546.21
IUPAC NameN-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine
SMILESCN1CCC(Oc2cc(Nc3ncc(-c4cnccn4)cn3)cc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)CC1
InChIInChI=1S/C28H25F3N8O/c1-39-8-4-21(5-9-39)40-22-11-17(26-37-23-3-2-19(28(29,30)31)12-24(23)38-26)10-20(13-22)36-27-34-14-18(15-35-27)25-16-32-6-7-33-25/h2-3,6-7,10-16,21H,4-5,8-9H2,1H3,(H,37,38)(H,34,35,36)
InChIKeyGXBMANZWDBYONY-UHFFFAOYSA-N
XLogP5.71
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine?
The IUPAC name of N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine (CID 170735998) is N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine?
The canonical SMILES for N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine is CN1CCC(Oc2cc(Nc3ncc(-c4cnccn4)cn3)cc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)CC1.
What is the InChIKey of N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine?
The InChIKey is GXBMANZWDBYONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O/c1-39-8-4-21(5-9-39)40-22-11-17(26-37-23-3-2-19(28(29,30)31)12-24(23)38-26)10-20(13-22)36-27-34-14-18(15-35-27)25-16-32-6-7-33-25/h2-3,6-7,10-16,21H,4-5,8-9H2,1H3,(H,37,38)(H,34,35,36).
What are the key properties of N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine?
N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine has a molecular weight of 546.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpiperidin-4-yl)oxy-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]-5-pyrazin-2-ylpyrimidin-2-amine is sourced from PubChem (CID 170735998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).