5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

C22H26BrF3N8 — CID 118300548

IUPAC5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccnc(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C22H26BrF3N8/c1-32(2)9-10-34-12-16(15-3-6-28-17(11-15)22(24,25)26)31-20(34)14-4-7-33(8-5-14)21-18(23)19(27)29-13-30-21/h3,6,11-14H,4-5,7-10H2,1-2H3,(H2,27,29,30)
InChIKeyARFQGXCRIGOEDF-UHFFFAOYSA-N
MW539.40 g/mol
LogP4.04
Rot. Bonds6

About 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 118300548) has the molecular formula C22H26BrF3N8 and a molecular weight of 539.40 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID118300548
Molecular FormulaC22H26BrF3N8
Molecular Weight539.40 g/mol
Exact Mass538.14
IUPAC Name5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCN(C)CCn1cc(-c2ccnc(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C22H26BrF3N8/c1-32(2)9-10-34-12-16(15-3-6-28-17(11-15)22(24,25)26)31-20(34)14-4-7-33(8-5-14)21-18(23)19(27)29-13-30-21/h3,6,11-14H,4-5,7-10H2,1-2H3,(H2,27,29,30)
InChIKeyARFQGXCRIGOEDF-UHFFFAOYSA-N
XLogP4.04
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 118300548) is 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is CN(C)CCn1cc(-c2ccnc(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2Br)CC1.
What is the InChIKey of 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is ARFQGXCRIGOEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrF3N8/c1-32(2)9-10-34-12-16(15-3-6-28-17(11-15)22(24,25)26)31-20(34)14-4-7-33(8-5-14)21-18(23)19(27)29-13-30-21/h3,6,11-14H,4-5,7-10H2,1-2H3,(H2,27,29,30).
What are the key properties of 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 539.40 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 5-bromo-6-[4-[1-[2-(dimethylamino)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 118300548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).