[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone

C23H26F3N7O — CID 67037513

IUPAC[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCCn1c(-c2ccnc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)n2)cnc1C(F)(F)F
InChIInChI=1S/C23H26F3N7O/c1-4-33-19(13-28-21(33)23(24,25)26)18-9-11-27-22(30-18)29-16-7-5-15(6-8-16)20(34)32-12-10-17(14-32)31(2)3/h5-9,11,13,17H,4,10,12,14H2,1-3H3,(H,27,29,30)/t17-/m1/s1
InChIKeyNAPUFAWNRSEMTH-QGZVFWFLSA-N
MW473.50 g/mol
LogP3.90
Rot. Bonds6

About [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 67037513) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID67037513
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCCn1c(-c2ccnc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)n2)cnc1C(F)(F)F
InChIInChI=1S/C23H26F3N7O/c1-4-33-19(13-28-21(33)23(24,25)26)18-9-11-27-22(30-18)29-16-7-5-15(6-8-16)20(34)32-12-10-17(14-32)31(2)3/h5-9,11,13,17H,4,10,12,14H2,1-3H3,(H,27,29,30)/t17-/m1/s1
InChIKeyNAPUFAWNRSEMTH-QGZVFWFLSA-N
XLogP3.90
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 67037434
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 67037927
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59468364
[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 154486131
[3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 68681016
(3-hydroxypyrrolidin-1-yl)-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037233
[3-(dimethylamino)pyrrolidin-1-yl]-[4-(pyridin-2-ylamino)phenyl]methanone
CID 24794840
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037204
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(6S)-7-cyclopentyl-2-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]spiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
CID 154968930
[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 16665954
[4-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 67037234

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone (CID 67037513) is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone is CCn1c(-c2ccnc(Nc3ccc(C(=O)N4CC[C@@H](N(C)C)C4)cc3)n2)cnc1C(F)(F)F.
What is the InChIKey of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is NAPUFAWNRSEMTH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-4-33-19(13-28-21(33)23(24,25)26)18-9-11-27-22(30-18)29-16-7-5-15(6-8-16)20(34)32-12-10-17(14-32)31(2)3/h5-9,11,13,17H,4,10,12,14H2,1-3H3,(H,27,29,30)/t17-/m1/s1.
What are the key properties of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 473.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 67037513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).