benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

C25H26N6O3 — CID 162653959

IUPACbenzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1[nH]nc2nc(NC3CCN(C(=O)OCc4ccccc4)CC3)ncc12
InChIInChI=1S/C25H26N6O3/c1-33-21-10-6-5-9-19(21)22-20-15-26-24(28-23(20)30-29-22)27-18-11-13-31(14-12-18)25(32)34-16-17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3,(H2,26,27,28,29,30)
InChIKeyVJTWTFSBZPDEAY-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.24
Rot. Bonds6

About benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 162653959) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
PubChem CID162653959
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Namebenzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccccc1-c1[nH]nc2nc(NC3CCN(C(=O)OCc4ccccc4)CC3)ncc12
InChIInChI=1S/C25H26N6O3/c1-33-21-10-6-5-9-19(21)22-20-15-26-24(28-23(20)30-29-22)27-18-11-13-31(14-12-18)25(32)34-16-17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3,(H2,26,27,28,29,30)
InChIKeyVJTWTFSBZPDEAY-UHFFFAOYSA-N
XLogP4.24
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (CID 162653959) is benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is COc1ccccc1-c1[nH]nc2nc(NC3CCN(C(=O)OCc4ccccc4)CC3)ncc12.
What is the InChIKey of benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is VJTWTFSBZPDEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-33-21-10-6-5-9-19(21)22-20-15-26-24(28-23(20)30-29-22)27-18-11-13-31(14-12-18)25(32)34-16-17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3,(H2,26,27,28,29,30).
What are the key properties of benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162653959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).