tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate

C25H34N8O2 — CID 59686561

IUPACtert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4cnn(C5CCCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H34N8O2/c1-25(2,3)35-24(34)32-13-11-31(12-14-32)20-9-10-21(26-17-20)29-23-27-15-18-16-28-33(22(18)30-23)19-7-5-4-6-8-19/h9-10,15-17,19H,4-8,11-14H2,1-3H3,(H,26,27,29,30)
InChIKeyAZWJMORUPAHEOA-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 59686561) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID59686561
Molecular FormulaC25H34N8O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Nametert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4cnn(C5CCCCC5)c4n3)nc2)CC1
InChIInChI=1S/C25H34N8O2/c1-25(2,3)35-24(34)32-13-11-31(12-14-32)20-9-10-21(26-17-20)29-23-27-15-18-16-28-33(22(18)30-23)19-7-5-4-6-8-19/h9-10,15-17,19H,4-8,11-14H2,1-3H3,(H,26,27,29,30)
InChIKeyAZWJMORUPAHEOA-UHFFFAOYSA-N
XLogP4.53
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate (CID 59686561) is tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4cnn(C5CCCCC5)c4n3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AZWJMORUPAHEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-25(2,3)35-24(34)32-13-11-31(12-14-32)20-9-10-21(26-17-20)29-23-27-15-18-16-28-33(22(18)30-23)19-7-5-4-6-8-19/h9-10,15-17,19H,4-8,11-14H2,1-3H3,(H,26,27,29,30).
What are the key properties of tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59686561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).