[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone

C22H26ClF3N6O — CID 155686719

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CCN(C)CC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26ClF3N6O/c1-12(14-7-15(22(24,25)26)9-16(27)8-14)28-19-17-10-32(11-18(17)29-21(23)30-19)20(33)13-3-5-31(2)6-4-13/h7-9,12-13H,3-6,10-11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1
InChIKeyUQBQRLIPDSJQOT-GFCCVEGCSA-N
MW482.94 g/mol
LogP4.09
Rot. Bonds4

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 155686719) has the molecular formula C22H26ClF3N6O and a molecular weight of 482.94 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID155686719
Molecular FormulaC22H26ClF3N6O
Molecular Weight482.94 g/mol
Exact Mass482.18
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
SMILESC[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CCN(C)CC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H26ClF3N6O/c1-12(14-7-15(22(24,25)26)9-16(27)8-14)28-19-17-10-32(11-18(17)29-21(23)30-19)20(33)13-3-5-31(2)6-4-13/h7-9,12-13H,3-6,10-11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1
InChIKeyUQBQRLIPDSJQOT-GFCCVEGCSA-N
XLogP4.09
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone with MolForge

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Related Compounds

2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117612
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
(2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-butan-1-one
CID 49858419
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylcyclohexanecarboxamide
CID 73670899
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-phenylpiperidine-4-carboxamide
CID 73671061
1-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperidine-4-carboxamide
CID 73671062
N-(cyclopropylmethyl)-6-(3,3-difluoropiperidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
CID 148299602
1-(4-Methyl-6-phenyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid allylamide
CID 646087
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648377

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone (CID 155686719) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)C1CCN(C)CC1)C2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is UQBQRLIPDSJQOT-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H26ClF3N6O/c1-12(14-7-15(22(24,25)26)9-16(27)8-14)28-19-17-10-32(11-18(17)29-21(23)30-19)20(33)13-3-5-31(2)6-4-13/h7-9,12-13H,3-6,10-11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 482.94 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 155686719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).