1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C21H20N8O2 — CID 133408642

IUPAC1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCN(c4ccc([N+](=O)[O-])c(-c5ccccc5)n4)CC3)ncnc21
InChIInChI=1S/C21H20N8O2/c1-26-20-16(13-24-26)21(23-14-22-20)28-11-9-27(10-12-28)18-8-7-17(29(30)31)19(25-18)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3
InChIKeyXVCCUKRKNSSCCI-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.66
Rot. Bonds4

About 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 133408642) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID133408642
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCN(c4ccc([N+](=O)[O-])c(-c5ccccc5)n4)CC3)ncnc21
InChIInChI=1S/C21H20N8O2/c1-26-20-16(13-24-26)21(23-14-22-20)28-11-9-27(10-12-28)18-8-7-17(29(30)31)19(25-18)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3
InChIKeyXVCCUKRKNSSCCI-UHFFFAOYSA-N
XLogP2.66
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine
CID 133493134
1-methyl-4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 32876895
4-(5-nitro-6-phenyl-2-pyridinyl)morpholine
CID 133407232
N,N-dimethyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine-1-carboxamide
CID 133409262
6-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitro-2-phenylpyridine
CID 133409043
[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 16962659
(3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 16962649
4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
CID 133409700
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]acetamide
CID 133408202
1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133465658
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-one
CID 43088529

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 133408642) is 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is Cn1ncc2c(N3CCN(c4ccc([N+](=O)[O-])c(-c5ccccc5)n4)CC3)ncnc21.
What is the InChIKey of 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is XVCCUKRKNSSCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-26-20-16(13-24-26)21(23-14-22-20)28-11-9-27(10-12-28)18-8-7-17(29(30)31)19(25-18)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 416.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 133408642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).