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

C51H56N20O8 — CID 159635794

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc([N+](=O)[O-])cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C20H23N7O4.C20H25N7O2.C11H8N6O2/c1-20(2,3)31-19(28)25-9-8-14(10-25)26-18-15(17(21)22-11-23-18)16(24-26)12-4-6-13(7-5-12)27(29)30;1-20(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;12-10-8-9(15-16-11(8)14-5-13-10)6-1-3-7(4-2-6)17(18)19/h4-7,11,14H,8-10H2,1-3H3,(H2,21,22,23);4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24);1-5H,(H3,12,13,14,15,16)/t2*14-;/m11./s1
InChIKeyMPSNEIPNWWSQRR-XZPBZCASSA-N
MW1077.14 g/mol
LogP7.52
Rot. Bonds7

About 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

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 (PubChem CID 159635794) has the molecular formula C51H56N20O8 and a molecular weight of 1077.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159635794
Molecular FormulaC51H56N20O8
Molecular Weight1077.14 g/mol
Exact Mass1076.46
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc([N+](=O)[O-])cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C20H23N7O4.C20H25N7O2.C11H8N6O2/c1-20(2,3)31-19(28)25-9-8-14(10-25)26-18-15(17(21)22-11-23-18)16(24-26)12-4-6-13(7-5-12)27(29)30;1-20(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;12-10-8-9(15-16-11(8)14-5-13-10)6-1-3-7(4-2-6)17(18)19/h4-7,11,14H,8-10H2,1-3H3,(H2,21,22,23);4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24);1-5H,(H3,12,13,14,15,16)/t2*14-;/m11./s1
InChIKeyMPSNEIPNWWSQRR-XZPBZCASSA-N
XLogP7.52
TPSA391.10 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.14
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159859853
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-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159212600
tert-butyl 4-[4-amino-3-(3-fluoro-4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 162386390
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride
CID 157135782
tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513802
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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc([N+](=O)[O-])cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of 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?
The InChIKey is MPSNEIPNWWSQRR-XZPBZCASSA-N. The full InChI is InChI=1S/C20H23N7O4.C20H25N7O2.C11H8N6O2/c1-20(2,3)31-19(28)25-9-8-14(10-25)26-18-15(17(21)22-11-23-18)16(24-26)12-4-6-13(7-5-12)27(29)30;1-20(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;12-10-8-9(15-16-11(8)14-5-13-10)6-1-3-7(4-2-6)17(18)19/h4-7,11,14H,8-10H2,1-3H3,(H2,21,22,23);4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24);1-5H,(H3,12,13,14,15,16)/t2*14-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1077.14 g/mol, XLogP of 7.52, 7 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159635794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).