4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline

C23H27N7O2 — CID 57414986

IUPAC4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline
SMILESCC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(N)cc5)cn(C)c34)CC2)n1
InChIInChI=1S/C23H27N7O2/c1-14(2)21-27-23(32-28-21)30-10-8-17(9-11-30)31-22-20-19(25-13-26-22)18(12-29(20)3)15-4-6-16(24)7-5-15/h4-7,12-14,17H,8-11,24H2,1-3H3
InChIKeyYHHCZAZFMIPVSA-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.77
Rot. Bonds5

About 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline

4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline (PubChem CID 57414986) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline.

Molecular Properties

Compound Name4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline
PubChem CID57414986
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline
SMILESCC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(N)cc5)cn(C)c34)CC2)n1
InChIInChI=1S/C23H27N7O2/c1-14(2)21-27-23(32-28-21)30-10-8-17(9-11-30)31-22-20-19(25-13-26-22)18(12-29(20)3)15-4-6-16(24)7-5-15/h4-7,12-14,17H,8-11,24H2,1-3H3
InChIKeyYHHCZAZFMIPVSA-UHFFFAOYSA-N
XLogP3.77
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxythieno[3,2-d]pyrimidin-7-yl]benzoate
CID 57414208
5-[4-[8-(2-fluoro-4-isocyanophenyl)pyrido[3,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 58735252
5-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 140516723
5-[4-[[7-(4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 24897667
3-propan-2-yl-5-[4-[7-(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
CID 88926523
5-[4-[1-(3,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 141175540
1-(4-fluorophenyl)-N-[5-methyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyethanimine
CID 74975100
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 59856806
5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 57414095
4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide
CID 154009488
N'-[3-fluoro-4-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyphenyl]phenyl]-N-hydrazinylidenemethanimidamide
CID 143981458
4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile
CID 11408263

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline?
The IUPAC name of 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline (CID 57414986) is 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline.
What is the SMILES notation for 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline?
The canonical SMILES for 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline is CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(N)cc5)cn(C)c34)CC2)n1.
What is the InChIKey of 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline?
The InChIKey is YHHCZAZFMIPVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-14(2)21-27-23(32-28-21)30-10-8-17(9-11-30)31-22-20-19(25-13-26-22)18(12-29(20)3)15-4-6-16(24)7-5-15/h4-7,12-14,17H,8-11,24H2,1-3H3.
What are the key properties of 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline?
4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline has a molecular weight of 433.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline is sourced from PubChem (CID 57414986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).