tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C20H25N7O2 — CID 66990874

IUPACtert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H25N7O2/c1-20(2,3)29-19(28)26-9-8-14(10-26)27-18-15(17(22)23-11-24-18)16(25-27)12-4-6-13(21)7-5-12/h4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24)
InChIKeyKYAMALLDQFUZPV-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 66990874) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID66990874
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Nametert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H25N7O2/c1-20(2,3)29-19(28)26-9-8-14(10-26)27-18-15(17(22)23-11-24-18)16(25-27)12-4-6-13(21)7-5-12/h4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24)
InChIKeyKYAMALLDQFUZPV-UHFFFAOYSA-N
XLogP2.84
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl (3R)-3-[4-amino-3-(4-cyanophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 146519136
tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513802
tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159635794
tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513574
tert-butyl (3R)-3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 122597711
tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 163887349
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-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 45380892
tert-butyl 3-[4-amino-3-(2-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 142657517
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 66990874) is tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is KYAMALLDQFUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-20(2,3)29-19(28)26-9-8-14(10-26)27-18-15(17(22)23-11-24-18)16(25-27)12-4-6-13(21)7-5-12/h4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24).
What are the key properties of tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 395.47 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66990874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).