5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

C26H31F4N7 — CID 89450700

IUPAC5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C2CC2)CC1
InChIInChI=1S/C26H31F4N7/c1-35(2)11-12-37-14-21(18-5-6-20(27)19(13-18)26(28,29)30)34-24(37)17-7-9-36(10-8-17)25-22(16-3-4-16)23(31)32-15-33-25/h5-6,13-17H,3-4,7-12H2,1-2H3,(H2,31,32,33)
InChIKeyGIAKGRDDSYYQQS-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.90
Rot. Bonds7

About 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89450700) has the molecular formula C26H31F4N7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89450700
Molecular FormulaC26H31F4N7
Molecular Weight517.58 g/mol
Exact Mass517.26
IUPAC Name5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C2CC2)CC1
InChIInChI=1S/C26H31F4N7/c1-35(2)11-12-37-14-21(18-5-6-20(27)19(13-18)26(28,29)30)34-24(37)17-7-9-36(10-8-17)25-22(16-3-4-16)23(31)32-15-33-25/h5-6,13-17H,3-4,7-12H2,1-2H3,(H2,31,32,33)
InChIKeyGIAKGRDDSYYQQS-UHFFFAOYSA-N
XLogP4.90
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89450700) is 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is GIAKGRDDSYYQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N7/c1-35(2)11-12-37-14-21(18-5-6-20(27)19(13-18)26(28,29)30)34-24(37)17-7-9-36(10-8-17)25-22(16-3-4-16)23(31)32-15-33-25/h5-6,13-17H,3-4,7-12H2,1-2H3,(H2,31,32,33).
What are the key properties of 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 517.58 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89450700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).