benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate

C28H29N7O2 — CID 177375630

IUPACbenzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESNc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H29N7O2/c29-26-24-25(22-6-7-23-21(16-22)8-12-30-23)33-35(27(24)32-18-31-26)15-11-19-9-13-34(14-10-19)28(36)37-17-20-4-2-1-3-5-20/h1-8,12,16,18-19,30H,9-11,13-15,17H2,(H2,29,31,32)
InChIKeyWATKGMKCAIGMPQ-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.00
Rot. Bonds6

About benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate

benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 177375630) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID177375630
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Namebenzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESNc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H29N7O2/c29-26-24-25(22-6-7-23-21(16-22)8-12-30-23)33-35(27(24)32-18-31-26)15-11-19-9-13-34(14-10-19)28(36)37-17-20-4-2-1-3-5-20/h1-8,12,16,18-19,30H,9-11,13-15,17H2,(H2,29,31,32)
InChIKeyWATKGMKCAIGMPQ-UHFFFAOYSA-N
XLogP5.00
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate (CID 177375630) is benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate is Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is WATKGMKCAIGMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c29-26-24-25(22-6-7-23-21(16-22)8-12-30-23)33-35(27(24)32-18-31-26)15-11-19-9-13-34(14-10-19)28(36)37-17-20-4-2-1-3-5-20/h1-8,12,16,18-19,30H,9-11,13-15,17H2,(H2,29,31,32).
What are the key properties of benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate?
benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 495.59 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 177375630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).