1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide

C15H17N7O6 — CID 163126757

IUPAC1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide
SMILESCn1ncc2c(NCCOC(=O)c3cc([NH+]([O-])O)cc([NH+]([O-])O)c3)ncnc21
InChIInChI=1S/C15H17N7O6/c1-20-14-12(7-19-20)13(17-8-18-14)16-2-3-28-15(23)9-4-10(21(24)25)6-11(5-9)22(26)27/h4-8,21-22,24,26H,2-3H2,1H3,(H,16,17,18)
InChIKeyDPJZOXBMPZRDGM-UHFFFAOYSA-N
MW391.34 g/mol
LogP-1.56
Rot. Bonds7

About 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide

1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide (PubChem CID 163126757) has the molecular formula C15H17N7O6 and a molecular weight of 391.34 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide
PubChem CID163126757
Molecular FormulaC15H17N7O6
Molecular Weight391.34 g/mol
Exact Mass391.12
IUPAC Name1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide
SMILESCn1ncc2c(NCCOC(=O)c3cc([NH+]([O-])O)cc([NH+]([O-])O)c3)ncnc21
InChIInChI=1S/C15H17N7O6/c1-20-14-12(7-19-20)13(17-8-18-14)16-2-3-28-15(23)9-4-10(21(24)25)6-11(5-9)22(26)27/h4-8,21-22,24,26H,2-3H2,1H3,(H,16,17,18)
InChIKeyDPJZOXBMPZRDGM-UHFFFAOYSA-N
XLogP-1.56
TPSA177.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide (CID 163126757) is 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide is Cn1ncc2c(NCCOC(=O)c3cc([NH+]([O-])O)cc([NH+]([O-])O)c3)ncnc21.
What is the InChIKey of 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide?
The InChIKey is DPJZOXBMPZRDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O6/c1-20-14-12(7-19-20)13(17-8-18-14)16-2-3-28-15(23)9-4-10(21(24)25)6-11(5-9)22(26)27/h4-8,21-22,24,26H,2-3H2,1H3,(H,16,17,18).
What are the key properties of 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide?
1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide has a molecular weight of 391.34 g/mol, XLogP of -1.56, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dihydroxy-5-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethoxycarbonyl]benzene-1,3-diamine oxide is sourced from PubChem (CID 163126757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).