4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile

C21H22F3N7O2 — CID 155686703

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
SMILESC[C@@H](Nc1nc(C#N)nc2c1CN(C(=O)N1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N7O2/c1-12(13-6-14(21(22,23)24)8-15(26)7-13)27-19-16-10-31(11-17(16)28-18(9-25)29-19)20(32)30-2-4-33-5-3-30/h6-8,12H,2-5,10-11,26H2,1H3,(H,27,28,29)/t12-/m1/s1
InChIKeyZJOUIFPDVHXESK-GFCCVEGCSA-N
MW461.45 g/mol
LogP2.89
Rot. Bonds3

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile (PubChem CID 155686703) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
PubChem CID155686703
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
SMILESC[C@@H](Nc1nc(C#N)nc2c1CN(C(=O)N1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N7O2/c1-12(13-6-14(21(22,23)24)8-15(26)7-13)27-19-16-10-31(11-17(16)28-18(9-25)29-19)20(32)30-2-4-33-5-3-30/h6-8,12H,2-5,10-11,26H2,1H3,(H,27,28,29)/t12-/m1/s1
InChIKeyZJOUIFPDVHXESK-GFCCVEGCSA-N
XLogP2.89
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
1-ethyl-3-(4-(4-morpholino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 44816299
N-ethyl-2-(4-(3-ethylureido)phenyl)-4-morpholino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxamide
CID 44816464
tert-butyl 2-(4-(3-ethylureido)phenyl)-4-morpholino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 46912801
4-(3-(2-Methoxyethylamino)propyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 52942200
4-(3-Morpholinopropyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 52945849
1-Ethyl-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239622
1-ethyl-3-[4-[(1R,9S)-6-[(3S)-3-methylmorpholin-4-yl]-12-(oxetan-3-yl)-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl]phenyl]urea
CID 71720046
4-methyl-3-(4-morpholino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 90456181
N-[4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90463211
US11407737, Example 72
CID 162764770
US11407737, Example 70
CID 162764792

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile (CID 155686703) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile is C[C@@H](Nc1nc(C#N)nc2c1CN(C(=O)N1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The InChIKey is ZJOUIFPDVHXESK-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-12(13-6-14(21(22,23)24)8-15(26)7-13)27-19-16-10-31(11-17(16)28-18(9-25)29-19)20(32)30-2-4-33-5-3-30/h6-8,12H,2-5,10-11,26H2,1H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile has a molecular weight of 461.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155686703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).