3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine

C20H19N7O2 — CID 57187539

IUPAC3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
SMILESO=[N+]([O-])c1ccc(CNc2n[nH]c3ncnc(NCCc4ccccc4)c23)cc1
InChIInChI=1S/C20H19N7O2/c28-27(29)16-8-6-15(7-9-16)12-22-19-17-18(23-13-24-20(17)26-25-19)21-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H3,21,22,23,24,25,26)
InChIKeyVFWZNWQNUUMVQB-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.53
Rot. Bonds8

About 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine

3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine (PubChem CID 57187539) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
PubChem CID57187539
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
SMILESO=[N+]([O-])c1ccc(CNc2n[nH]c3ncnc(NCCc4ccccc4)c23)cc1
InChIInChI=1S/C20H19N7O2/c28-27(29)16-8-6-15(7-9-16)12-22-19-17-18(23-13-24-20(17)26-25-19)21-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H3,21,22,23,24,25,26)
InChIKeyVFWZNWQNUUMVQB-UHFFFAOYSA-N
XLogP3.53
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489914
5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194224
4-N-[(4-methylphenyl)methyl]-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 19138067
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-N-benzyl-3-N,3-N-dimethyl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 20666587
5-iodo-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 66340336
N-benzyl-5-nitro-1H-indazol-3-amine
CID 22567151
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194240

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine (CID 57187539) is 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine is O=[N+]([O-])c1ccc(CNc2n[nH]c3ncnc(NCCc4ccccc4)c23)cc1.
What is the InChIKey of 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The InChIKey is VFWZNWQNUUMVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c28-27(29)16-8-6-15(7-9-16)12-22-19-17-18(23-13-24-20(17)26-25-19)21-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H3,21,22,23,24,25,26).
What are the key properties of 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine has a molecular weight of 389.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 57187539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).