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

C26H36N6O3 — CID 71289185

IUPACtert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCCNc1ncc2c(-c3ccccc3OC)nn(CC3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C26H36N6O3/c1-6-13-27-24-28-16-20-22(19-9-7-8-10-21(19)34-5)30-32(23(20)29-24)17-18-11-14-31(15-12-18)25(33)35-26(2,3)4/h7-10,16,18H,6,11-15,17H2,1-5H3,(H,27,28,29)
InChIKeySMUWRLZPDZNKOF-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.97
Rot. Bonds7

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

tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 71289185) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID71289185
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Nametert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCCNc1ncc2c(-c3ccccc3OC)nn(CC3CCN(C(=O)OC(C)(C)C)CC3)c2n1
InChIInChI=1S/C26H36N6O3/c1-6-13-27-24-28-16-20-22(19-9-7-8-10-21(19)34-5)30-32(23(20)29-24)17-18-11-14-31(15-12-18)25(33)35-26(2,3)4/h7-10,16,18H,6,11-15,17H2,1-5H3,(H,27,28,29)
InChIKeySMUWRLZPDZNKOF-UHFFFAOYSA-N
XLogP4.97
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate (CID 71289185) is tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate is CCCNc1ncc2c(-c3ccccc3OC)nn(CC3CCN(C(=O)OC(C)(C)C)CC3)c2n1.
What is the InChIKey of tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SMUWRLZPDZNKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-6-13-27-24-28-16-20-22(19-9-7-8-10-21(19)34-5)30-32(23(20)29-24)17-18-11-14-31(15-12-18)25(33)35-26(2,3)4/h7-10,16,18H,6,11-15,17H2,1-5H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2-methoxyphenyl)-6-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71289185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).