tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C29H33N7O4 — CID 22346662

IUPACtert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H33N7O4/c1-29(2,3)40-28(38)35-15-13-22(14-16-35)36-26-23(25(30)31-18-32-26)24(34-36)20-9-11-21(12-10-20)33-27(37)39-17-19-7-5-4-6-8-19/h4-12,18,22H,13-17H2,1-3H3,(H,33,37)(H2,30,31,32)
InChIKeyMCYONJMBDWLTHK-UHFFFAOYSA-N
MW543.63 g/mol
LogP5.40
Rot. Bonds5

About tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 22346662) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID22346662
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Nametert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H33N7O4/c1-29(2,3)40-28(38)35-15-13-22(14-16-35)36-26-23(25(30)31-18-32-26)24(34-36)20-9-11-21(12-10-20)33-27(37)39-17-19-7-5-4-6-8-19/h4-12,18,22H,13-17H2,1-3H3,(H,33,37)(H2,30,31,32)
InChIKeyMCYONJMBDWLTHK-UHFFFAOYSA-N
XLogP5.40
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 172753517
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 45380892
tert-butyl 4-[[1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162719606
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
CID 86586251
tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 177157739
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
tert-butyl (3aS,6aR)-5-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155345529
tert-butyl 4-[4-amino-3-(3-fluoro-4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 162386390
benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 22346718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 22346662) is tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is MCYONJMBDWLTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-29(2,3)40-28(38)35-15-13-22(14-16-35)36-26-23(25(30)31-18-32-26)24(34-36)20-9-11-21(12-10-20)33-27(37)39-17-19-7-5-4-6-8-19/h4-12,18,22H,13-17H2,1-3H3,(H,33,37)(H2,30,31,32).
What are the key properties of tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22346662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).