2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine

C22H29F3N6O — CID 155687574

IUPAC2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESCNCCOCCN1Cc2nc(C3CNC3)nc(NCc3cccc(C(F)F)c3F)c2C1
InChIInChI=1S/C22H29F3N6O/c1-26-5-7-32-8-6-31-12-17-18(13-31)29-21(15-9-27-10-15)30-22(17)28-11-14-3-2-4-16(19(14)23)20(24)25/h2-4,15,20,26-27H,5-13H2,1H3,(H,28,29,30)
InChIKeyAUSBPEQPBPSABE-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.40
Rot. Bonds11

About 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine

2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 155687574) has the molecular formula C22H29F3N6O and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID155687574
Molecular FormulaC22H29F3N6O
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC Name2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESCNCCOCCN1Cc2nc(C3CNC3)nc(NCc3cccc(C(F)F)c3F)c2C1
InChIInChI=1S/C22H29F3N6O/c1-26-5-7-32-8-6-31-12-17-18(13-31)29-21(15-9-27-10-15)30-22(17)28-11-14-3-2-4-16(19(14)23)20(24)25/h2-4,15,20,26-27H,5-13H2,1H3,(H,28,29,30)
InChIKeyAUSBPEQPBPSABE-UHFFFAOYSA-N
XLogP2.40
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
4-(3-(2-Methoxyethylamino)propyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 52942200
2-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079786
2-[4-[2-(4-fluorophenyl)ethyl]morpholin-3-yl]-N,6-dimethylpyrimidin-4-amine
CID 110113790
6-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117086627
[1-[4-Methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 117088110
6-(2-fluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 4327907
6-(4-fluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 4691022
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4,6-dimethylpyrimidin-2-amine
CID 47021426
2-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56892638
N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56907653

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine (CID 155687574) is 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine is CNCCOCCN1Cc2nc(C3CNC3)nc(NCc3cccc(C(F)F)c3F)c2C1.
What is the InChIKey of 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AUSBPEQPBPSABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O/c1-26-5-7-32-8-6-31-12-17-18(13-31)29-21(15-9-27-10-15)30-22(17)28-11-14-3-2-4-16(19(14)23)20(24)25/h2-4,15,20,26-27H,5-13H2,1H3,(H,28,29,30).
What are the key properties of 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 450.51 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-[2-[2-(methylamino)ethoxy]ethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155687574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).