1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine

C20H19N7O2 — CID 67630616

IUPAC1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine
SMILESC[C@H](Nc1ncnc2c1cnn2NCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H19N7O2/c1-14(16-5-3-2-4-6-16)25-19-18-12-24-26(20(18)22-13-21-19)23-11-15-7-9-17(10-8-15)27(28)29/h2-10,12-14,23H,11H2,1H3,(H,21,22,25)/t14-/m0/s1
InChIKeyITXCPTPIFFAUFJ-AWEZNQCLSA-N
MW389.42 g/mol
LogP3.65
Rot. Bonds7

About 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine

1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine (PubChem CID 67630616) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine
PubChem CID67630616
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine
SMILESC[C@H](Nc1ncnc2c1cnn2NCc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C20H19N7O2/c1-14(16-5-3-2-4-6-16)25-19-18-12-24-26(20(18)22-13-21-19)23-11-15-7-9-17(10-8-15)27(28)29/h2-10,12-14,23H,11H2,1H3,(H,21,22,25)/t14-/m0/s1
InChIKeyITXCPTPIFFAUFJ-AWEZNQCLSA-N
XLogP3.65
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[(4-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 60876176
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23488900
5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
CID 21157439
1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 51476768
6-[4-(methylaminomethyl)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10155284
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
6-morpholin-4-yl-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23489551
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
6-(4-methylpiperidin-1-yl)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23492263
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine?
The IUPAC name of 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine (CID 67630616) is 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine.
What is the SMILES notation for 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine?
The canonical SMILES for 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine is C[C@H](Nc1ncnc2c1cnn2NCc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine?
The InChIKey is ITXCPTPIFFAUFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-14(16-5-3-2-4-6-16)25-19-18-12-24-26(20(18)22-13-21-19)23-11-15-7-9-17(10-8-15)27(28)29/h2-10,12-14,23H,11H2,1H3,(H,21,22,25)/t14-/m0/s1.
What are the key properties of 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine?
1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine has a molecular weight of 389.42 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-nitrophenyl)methyl]-4-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidine-1,4-diamine is sourced from PubChem (CID 67630616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).