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

C24H26N8O2 — CID 91895696

IUPAC3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(NC(=O)CCN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C24H26N8O2/c1-31(2)12-11-22(33)29-18-9-7-17(8-10-18)14-27-30-23-21-15-28-32(24(21)26-16-25-23)19-5-4-6-20(13-19)34-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,29,33)/b30-27+
InChIKeyAYSBYBIYAXHXRB-KDJFERLWSA-N
MW458.53 g/mol
LogP4.00
Rot. Bonds9

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

3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide (PubChem CID 91895696) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide
PubChem CID91895696
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide
SMILESCOc1cccc(-n2ncc3c(/N=N/Cc4ccc(NC(=O)CCN(C)C)cc4)ncnc32)c1
InChIInChI=1S/C24H26N8O2/c1-31(2)12-11-22(33)29-18-9-7-17(8-10-18)14-27-30-23-21-15-28-32(24(21)26-16-25-23)19-5-4-6-20(13-19)34-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,29,33)/b30-27+
InChIKeyAYSBYBIYAXHXRB-KDJFERLWSA-N
XLogP4.00
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide?
The IUPAC name of 3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide (CID 91895696) is 3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide.
What is the SMILES notation for 3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide?
The canonical SMILES for 3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide is COc1cccc(-n2ncc3c(/N=N/Cc4ccc(NC(=O)CCN(C)C)cc4)ncnc32)c1.
What is the InChIKey of 3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide?
The InChIKey is AYSBYBIYAXHXRB-KDJFERLWSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-31(2)12-11-22(33)29-18-9-7-17(8-10-18)14-27-30-23-21-15-28-32(24(21)26-16-25-23)19-5-4-6-20(13-19)34-3/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,29,33)/b30-27+.
What are the key properties of 3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide?
3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide has a molecular weight of 458.53 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[4-[[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]diazenyl]methyl]phenyl]propanamide is sourced from PubChem (CID 91895696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).