propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H30N6O4 — CID 57496318

IUPACpropan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCNc1ccc(-n2ncc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C23H30N6O4/c1-16(2)32-23(30)28-11-8-19(9-12-28)33-22-20-14-27-29(21(20)25-15-26-22)18-6-4-17(5-7-18)24-10-13-31-3/h4-7,14-16,19,24H,8-13H2,1-3H3
InChIKeyYLTVGSFPBKGJCF-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.26
Rot. Bonds8

About propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57496318) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57496318
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Namepropan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCNc1ccc(-n2ncc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C23H30N6O4/c1-16(2)32-23(30)28-11-8-19(9-12-28)33-22-20-14-27-29(21(20)25-15-26-22)18-6-4-17(5-7-18)24-10-13-31-3/h4-7,14-16,19,24H,8-13H2,1-3H3
InChIKeyYLTVGSFPBKGJCF-UHFFFAOYSA-N
XLogP3.26
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[1-(2-fluoro-4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57496329
propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 174570973
propan-2-yl 4-[5-methoxy-6-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11503815
propan-2-yl 4-[1-[4-[2-ethoxyethyl(methyl)amino]-2-methylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 71201468
propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 24739636
3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one
CID 142990273
propan-2-yl 4-[4-(1,5-dioxaspiro[5.5]undecan-9-yloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 53258244
propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11497516
[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone
CID 11179086
propan-2-yl 4-[4-(4-ethoxy-2-fluorophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514107
propan-2-yl 4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11362488
4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one
CID 69348118

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57496318) is propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is COCCNc1ccc(-n2ncc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1.
What is the InChIKey of propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is YLTVGSFPBKGJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-16(2)32-23(30)28-11-8-19(9-12-28)33-22-20-14-27-29(21(20)25-15-26-22)18-6-4-17(5-7-18)24-10-13-31-3/h4-7,14-16,19,24H,8-13H2,1-3H3.
What are the key properties of propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57496318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).