N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide

C20H17ClN8O3 — CID 21190731

IUPACN-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide
SMILESO=C(NCCNc1n[nH]c2ncnc(Nc3cccc(Cl)c3)c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17ClN8O3/c21-13-2-1-3-14(10-13)26-17-16-18(27-28-19(16)25-11-24-17)22-8-9-23-20(30)12-4-6-15(7-5-12)29(31)32/h1-7,10-11H,8-9H2,(H,23,30)(H3,22,24,25,26,27,28)
InChIKeyDYTZTVZLRYMPRP-UHFFFAOYSA-N
MW452.86 g/mol
LogP3.50
Rot. Bonds8

About N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide

N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide (PubChem CID 21190731) has the molecular formula C20H17ClN8O3 and a molecular weight of 452.86 g/mol. Its IUPAC name is N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide
PubChem CID21190731
Molecular FormulaC20H17ClN8O3
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC NameN-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide
SMILESO=C(NCCNc1n[nH]c2ncnc(Nc3cccc(Cl)c3)c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17ClN8O3/c21-13-2-1-3-14(10-13)26-17-16-18(27-28-19(16)25-11-24-17)22-8-9-23-20(30)12-4-6-15(7-5-12)29(31)32/h1-7,10-11H,8-9H2,(H,23,30)(H3,22,24,25,26,27,28)
InChIKeyDYTZTVZLRYMPRP-UHFFFAOYSA-N
XLogP3.50
TPSA150.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide
CID 21190591
methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride
CID 19610621
3-N-[[3-(aminomethyl)phenyl]methyl]-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 67630614
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
3-N-[(4-nitrophenyl)methyl]-4-N-(2-phenylethyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 57187539
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
N-[2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethyl]benzamide
CID 57263599
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083723
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide (CID 21190731) is N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide is O=C(NCCNc1n[nH]c2ncnc(Nc3cccc(Cl)c3)c12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide?
The InChIKey is DYTZTVZLRYMPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O3/c21-13-2-1-3-14(10-13)26-17-16-18(27-28-19(16)25-11-24-17)22-8-9-23-20(30)12-4-6-15(7-5-12)29(31)32/h1-7,10-11H,8-9H2,(H,23,30)(H3,22,24,25,26,27,28).
What are the key properties of N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide?
N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide has a molecular weight of 452.86 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 21190731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).