4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

C25H26F4N8 — CID 89443028

IUPAC4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1
InChIInChI=1S/C25H26F4N8/c26-20-3-2-17(12-19(20)25(27,28)29)21-14-37(11-10-35-6-1-7-35)23(34-21)16-4-8-36(9-5-16)24-18(13-30)22(31)32-15-33-24/h2-3,12,14-16H,1,4-11H2,(H2,31,32,33)
InChIKeyBVYUJCVPGYLIMY-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.04
Rot. Bonds6

About 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 89443028) has the molecular formula C25H26F4N8 and a molecular weight of 514.53 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID89443028
Molecular FormulaC25H26F4N8
Molecular Weight514.53 g/mol
Exact Mass514.22
IUPAC Name4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1
InChIInChI=1S/C25H26F4N8/c26-20-3-2-17(12-19(20)25(27,28)29)21-14-37(11-10-35-6-1-7-35)23(34-21)16-4-8-36(9-5-16)24-18(13-30)22(31)32-15-33-24/h2-3,12,14-16H,1,4-11H2,(H2,31,32,33)
InChIKeyBVYUJCVPGYLIMY-UHFFFAOYSA-N
XLogP4.04
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (CID 89443028) is 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1.
What is the InChIKey of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is BVYUJCVPGYLIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N8/c26-20-3-2-17(12-19(20)25(27,28)29)21-14-37(11-10-35-6-1-7-35)23(34-21)16-4-8-36(9-5-16)24-18(13-30)22(31)32-15-33-24/h2-3,12,14-16H,1,4-11H2,(H2,31,32,33).
What are the key properties of 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 514.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 89443028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).