N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide

C21H19N7O2 — CID 91461367

IUPACN-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(NC(C)=O)cc4)ncnc32)c1
InChIInChI=1S/C21H19N7O2/c1-14(29)26-16-8-6-15(7-9-16)11-24-27-20-19-12-25-28(21(19)23-13-22-20)17-4-3-5-18(10-17)30-2/h3-10,12-13H,11H2,1-2H3,(H,26,29)/b27-24+
InChIKeyKTLAYOWTXIDREE-SOYKGTTHSA-N
MW401.43 g/mol
LogP4.07
Rot. Bonds6

About N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide

N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide (PubChem CID 91461367) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide
PubChem CID91461367
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC NameN-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(NC(C)=O)cc4)ncnc32)c1
InChIInChI=1S/C21H19N7O2/c1-14(29)26-16-8-6-15(7-9-16)11-24-27-20-19-12-25-28(21(19)23-13-22-20)17-4-3-5-18(10-17)30-2/h3-10,12-13H,11H2,1-2H3,(H,26,29)/b27-24+
InChIKeyKTLAYOWTXIDREE-SOYKGTTHSA-N
XLogP4.07
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide (CID 91461367) is N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(NC(C)=O)cc4)ncnc32)c1.
What is the InChIKey of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide?
The InChIKey is KTLAYOWTXIDREE-SOYKGTTHSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-14(29)26-16-8-6-15(7-9-16)11-24-27-20-19-12-25-28(21(19)23-13-22-20)17-4-3-5-18(10-17)30-2/h3-10,12-13H,11H2,1-2H3,(H,26,29)/b27-24+.
What are the key properties of N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide?
N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide has a molecular weight of 401.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]acetamide is sourced from PubChem (CID 91461367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).