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

C20H20F3N7O2 — CID 155686669

IUPAC4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)N1CCOCC1)C2
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)13-5-12(6-14(25)7-13)9-26-18-15-10-30(11-16(15)27-17(8-24)28-18)19(31)29-1-3-32-4-2-29/h5-7H,1-4,9-11,25H2,(H,26,27,28)
InChIKeyUIKVNENKGJHJSG-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.33
Rot. Bonds3

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

4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile (PubChem CID 155686669) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
PubChem CID155686669
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)N1CCOCC1)C2
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)13-5-12(6-14(25)7-13)9-26-18-15-10-30(11-16(15)27-17(8-24)28-18)19(31)29-1-3-32-4-2-29/h5-7H,1-4,9-11,25H2,(H,26,27,28)
InChIKeyUIKVNENKGJHJSG-UHFFFAOYSA-N
XLogP2.33
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-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-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766753
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
(S)-4-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimidin-4-yl)propyl)morpholine-3-carboxamide
CID 52945786
6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one
CID 71719791
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(3-cyano-5-(trifluoromethyl)phenyl)piperazine-1-carboxamide
CID 73669714
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)indoline-1-carboxamide
CID 73670055

Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile (CID 155686669) is 4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile is N#Cc1nc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)N1CCOCC1)C2.
What is the InChIKey of 4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The InChIKey is UIKVNENKGJHJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c21-20(22,23)13-5-12(6-14(25)7-13)9-26-18-15-10-30(11-16(15)27-17(8-24)28-18)19(31)29-1-3-32-4-2-29/h5-7H,1-4,9-11,25H2,(H,26,27,28).
What are the key properties of 4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile has a molecular weight of 447.42 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-6-(morpholine-4-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 155686669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).