[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C20H24F3N7O2 — CID 155688148

IUPAC[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCNc1nc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)N1CCOCC1)C2
InChIInChI=1S/C20H24F3N7O2/c1-25-18-27-16-11-30(19(31)29-2-4-32-5-3-29)10-15(16)17(28-18)26-9-12-6-13(20(21,22)23)8-14(24)7-12/h6-8H,2-5,9-11,24H2,1H3,(H2,25,26,27,28)
InChIKeyNQCPRJRBJRRERD-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.50
Rot. Bonds4

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155688148) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID155688148
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCNc1nc2c(c(NCc3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)N1CCOCC1)C2
InChIInChI=1S/C20H24F3N7O2/c1-25-18-27-16-11-30(19(31)29-2-4-32-5-3-29)10-15(16)17(28-18)26-9-12-6-13(20(21,22)23)8-14(24)7-12/h6-8H,2-5,9-11,24H2,1H3,(H2,25,26,27,28)
InChIKeyNQCPRJRBJRRERD-UHFFFAOYSA-N
XLogP2.50
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 51
CID 51049525
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
1-Ethyl-3-(4-(4-morpholino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl) phenyl)urea
CID 46913071
1-ethyl-3-(4-(4-morpholino-6-(pyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 59239206
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
US11407737, Example 71
CID 162764693

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155688148) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is CNc1nc2c(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]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is NQCPRJRBJRRERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-25-18-27-16-11-30(19(31)29-2-4-32-5-3-29)10-15(16)17(28-18)26-9-12-6-13(20(21,22)23)8-14(24)7-12/h6-8H,2-5,9-11,24H2,1H3,(H2,25,26,27,28).
What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 451.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155688148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).