tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate

C23H29N5O4 — CID 146441127

IUPACtert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2[nH]c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)ncc3c2=O)cc1
InChIInChI=1S/C23H29N5O4/c1-23(2,3)32-22(30)27-11-9-16(10-12-27)19-24-13-18-20(25-19)26-28(21(18)29)14-15-5-7-17(31-4)8-6-15/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,25,26)
InChIKeyHCRHRNLGGPWDPP-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate (PubChem CID 146441127) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
PubChem CID146441127
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Nametert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2[nH]c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)ncc3c2=O)cc1
InChIInChI=1S/C23H29N5O4/c1-23(2,3)32-22(30)27-11-9-16(10-12-27)19-24-13-18-20(25-19)26-28(21(18)29)14-15-5-7-17(31-4)8-6-15/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,25,26)
InChIKeyHCRHRNLGGPWDPP-UHFFFAOYSA-N
XLogP3.29
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-1-carboxylate
CID 168797881
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CID 51124373
tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 168948256
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 129011359
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane
CID 143705406
tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 167894701
tert-butyl 4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 18352986
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71648299
tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate
CID 178100038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate (CID 146441127) is tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate is COc1ccc(Cn2[nH]c3nc(C4CCN(C(=O)OC(C)(C)C)CC4)ncc3c2=O)cc1.
What is the InChIKey of tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?
The InChIKey is HCRHRNLGGPWDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-23(2,3)32-22(30)27-11-9-16(10-12-27)19-24-13-18-20(25-19)26-28(21(18)29)14-15-5-7-17(31-4)8-6-15/h5-8,13,16H,9-12,14H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146441127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).