5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C22H22N6O2 — CID 71138008

IUPAC5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]ncc3n2)cc1
InChIInChI=1S/C22H22N6O2/c1-29-18-8-2-15(3-9-18)21-25-19-14-23-27-20(19)22(26-21)24-16-4-6-17(7-5-16)28-10-12-30-13-11-28/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPJINHFPCSNPHII-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.61
Rot. Bonds5

About 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 71138008) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID71138008
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]ncc3n2)cc1
InChIInChI=1S/C22H22N6O2/c1-29-18-8-2-15(3-9-18)21-25-19-14-23-27-20(19)22(26-21)24-16-4-6-17(7-5-16)28-10-12-30-13-11-28/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPJINHFPCSNPHII-UHFFFAOYSA-N
XLogP3.61
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 71138008) is 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is COc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]ncc3n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is PJINHFPCSNPHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-29-18-8-2-15(3-9-18)21-25-19-14-23-27-20(19)22(26-21)24-16-4-6-17(7-5-16)28-10-12-30-13-11-28/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 402.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 71138008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).