[4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate

C21H21N7O2 — CID 177284344

IUPAC[4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1nc(Nc2ccc(Oc3ccccc3)cc2)c2cn[nH]c2n1)N(C)C
InChIInChI=1S/C21H21N7O2/c1-28(2)21(22)29-13-18-25-19(17-12-23-27-20(17)26-18)24-14-8-10-16(11-9-14)30-15-6-4-3-5-7-15/h3-12,22H,13H2,1-2H3,(H2,23,24,25,26,27)/b22-21+
InChIKeyJPBZYQMFPSARIN-QURGRASLSA-N
MW403.45 g/mol
LogP3.90
Rot. Bonds6

About [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate

[4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate (PubChem CID 177284344) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate.

Molecular Properties

Compound Name[4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate
PubChem CID177284344
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name[4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1nc(Nc2ccc(Oc3ccccc3)cc2)c2cn[nH]c2n1)N(C)C
InChIInChI=1S/C21H21N7O2/c1-28(2)21(22)29-13-18-25-19(17-12-23-27-20(17)26-18)24-14-8-10-16(11-9-14)30-15-6-4-3-5-7-15/h3-12,22H,13H2,1-2H3,(H2,23,24,25,26,27)/b22-21+
InChIKeyJPBZYQMFPSARIN-QURGRASLSA-N
XLogP3.90
TPSA112.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate?
The IUPAC name of [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate (CID 177284344) is [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate.
What is the SMILES notation for [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate?
The canonical SMILES for [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate is [H]/N=C(/OCc1nc(Nc2ccc(Oc3ccccc3)cc2)c2cn[nH]c2n1)N(C)C.
What is the InChIKey of [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate?
The InChIKey is JPBZYQMFPSARIN-QURGRASLSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-28(2)21(22)29-13-18-25-19(17-12-23-27-20(17)26-18)24-14-8-10-16(11-9-14)30-15-6-4-3-5-7-15/h3-12,22H,13H2,1-2H3,(H2,23,24,25,26,27)/b22-21+.
What are the key properties of [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate?
[4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate has a molecular weight of 403.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate is sourced from PubChem (CID 177284344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).