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

C17H17ClF3N5O — CID 155686954

IUPAC1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C17H17ClF3N5O/c1-8(10-3-11(17(19,20)21)5-12(22)4-10)23-15-13-6-26(9(2)27)7-14(13)24-16(18)25-15/h3-5,8H,6-7,22H2,1-2H3,(H,23,24,25)/t8-/m1/s1
InChIKeyVGNLEMYVRDAOHX-MRVPVSSYSA-N
MW399.80 g/mol
LogP3.77
Rot. Bonds3

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

1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 155686954) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID155686954
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC Name1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C17H17ClF3N5O/c1-8(10-3-11(17(19,20)21)5-12(22)4-10)23-15-13-6-26(9(2)27)7-14(13)24-16(18)25-15/h3-5,8H,6-7,22H2,1-2H3,(H,23,24,25)/t8-/m1/s1
InChIKeyVGNLEMYVRDAOHX-MRVPVSSYSA-N
XLogP3.77
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
Propanamide, 2-[[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]propyl]amino]-2-methyl-
CID 11710873
2-(3-(2-Cyano-6-(3-(trifluoromethyl)phenyl)pyrimidin-4-yl)propylamino)acetamide
CID 52944522
(2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 53387246
2-Amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-5,5-dimethyl-6,8-dihydroimidazo[1,2-a]pyrazin-7-yl]ethanone
CID 57522012
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648569
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenethylurea
CID 44409727
N-(3-(6-((3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl)pyrimidin-4-yl)phenyl)acetamide
CID 44433234
N-methyl-N-[3-[[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 44526626
N-[1-[6-butyl-2-(4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 44526643
2-(4-Methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 44532564
6-amino-2-(butylamino)-9-[[4-(dimethylamino)phenyl]methyl]-7H-purin-8-one
CID 71717369

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 155686954) is 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(=O)N1Cc2nc(Cl)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2C1.
What is the InChIKey of 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is VGNLEMYVRDAOHX-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c1-8(10-3-11(17(19,20)21)5-12(22)4-10)23-15-13-6-26(9(2)27)7-14(13)24-16(18)25-15/h3-5,8H,6-7,22H2,1-2H3,(H,23,24,25)/t8-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 399.80 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 155686954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).