[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C20H23F3N6O2 — CID 167053466

IUPAC[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](/N=C1\NC=NC2C=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N6O2/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-18-17-15(25-10-26-18)9-16(28-17)19(30)29-2-4-31-5-3-29/h6-11,15,17,28H,2-5,24H2,1H3,(H,25,26,27)/t11-,15?,17?/m1/s1
InChIKeyJKIYBDIHAUOVJA-NFXPUDJFSA-N
MW436.44 g/mol
LogP1.46
Rot. Bonds3

About [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 167053466) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID167053466
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](/N=C1\NC=NC2C=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N6O2/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-18-17-15(25-10-26-18)9-16(28-17)19(30)29-2-4-31-5-3-29/h6-11,15,17,28H,2-5,24H2,1H3,(H,25,26,27)/t11-,15?,17?/m1/s1
InChIKeyJKIYBDIHAUOVJA-NFXPUDJFSA-N
XLogP1.46
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

US20240051956, Example 16
CID 164555173
2-Oxo-3-(isopropylamino)-6-[3-amino-5-(trifluoromethyl)phenyl]-1,2-dihydropyrazine-1-acetic acid tert-butyl ester
CID 57444852
N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide
CID 88888898
1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(trifluoromethyl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 153715776
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 155686409
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone
CID 155686437
[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone
CID 155686516
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686587
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;methane
CID 155686941
6-(morpholine-4-carbonyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
CID 155687147
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
CID 155687407
N'-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide;3-ethyl-5-(trifluoromethyl)aniline
CID 155687609

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 167053466) is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](/N=C1\NC=NC2C=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is JKIYBDIHAUOVJA-NFXPUDJFSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-18-17-15(25-10-26-18)9-16(28-17)19(30)29-2-4-31-5-3-29/h6-11,15,17,28H,2-5,24H2,1H3,(H,25,26,27)/t11-,15?,17?/m1/s1.
What are the key properties of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 436.44 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 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]imino-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 167053466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).