tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate

C25H29N7O2 — CID 122196575

IUPACtert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)31-10-8-16(9-11-31)14-32-23-20(22(26)28-15-29-23)21(30-32)18-12-17-6-4-5-7-19(17)27-13-18/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H2,26,28,29)
InChIKeyPXMDMOFRJIYITN-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 122196575) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
PubChem CID122196575
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Nametert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)31-10-8-16(9-11-31)14-32-23-20(22(26)28-15-29-23)21(30-32)18-12-17-6-4-5-7-19(17)27-13-18/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H2,26,28,29)
InChIKeyPXMDMOFRJIYITN-UHFFFAOYSA-N
XLogP4.27
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate (CID 122196575) is tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is PXMDMOFRJIYITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-25(2,3)34-24(33)31-10-8-16(9-11-31)14-32-23-20(22(26)28-15-29-23)21(30-32)18-12-17-6-4-5-7-19(17)27-13-18/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H2,26,28,29).
What are the key properties of tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 122196575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).