benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C25H27N7O3 — CID 22346984

IUPACbenzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(-c2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C25H27N7O3/c1-34-20-13-17(7-8-19(20)26)22-21-23(27)28-15-29-24(21)32(30-22)18-9-11-31(12-10-18)25(33)35-14-16-5-3-2-4-6-16/h2-8,13,15,18H,9-12,14,26H2,1H3,(H2,27,28,29)
InChIKeyRZMJDARDUCRXRG-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.64
Rot. Bonds5

About benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 22346984) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID22346984
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Namebenzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(-c2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C25H27N7O3/c1-34-20-13-17(7-8-19(20)26)22-21-23(27)28-15-29-24(21)32(30-22)18-9-11-31(12-10-18)25(33)35-14-16-5-3-2-4-6-16/h2-8,13,15,18H,9-12,14,26H2,1H3,(H2,27,28,29)
InChIKeyRZMJDARDUCRXRG-UHFFFAOYSA-N
XLogP3.64
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 22346984) is benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COc1cc(-c2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c3ncnc(N)c23)ccc1N.
What is the InChIKey of benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is RZMJDARDUCRXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-34-20-13-17(7-8-19(20)26)22-21-23(27)28-15-29-24(21)32(30-22)18-9-11-31(12-10-18)25(33)35-14-16-5-3-2-4-6-16/h2-8,13,15,18H,9-12,14,26H2,1H3,(H2,27,28,29).
What are the key properties of benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 473.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).