7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine

C26H23N7O2 — CID 118340557

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cn[nH]c3-c3ccccc3)c12
InChIInChI=1S/C26H23N7O2/c1-13-22(14(2)35-33-13)18-10-19-17(11-21(18)34-4)23-25(30-19)28-15(3)29-26(23)31-20-12-27-32-24(20)16-8-6-5-7-9-16/h5-12H,1-4H3,(H,27,32)(H2,28,29,30,31)
InChIKeyNHVAUWVVCHVSFI-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.83
Rot. Bonds5

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine

7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 118340557) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID118340557
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cn[nH]c3-c3ccccc3)c12
InChIInChI=1S/C26H23N7O2/c1-13-22(14(2)35-33-13)18-10-19-17(11-21(18)34-4)23-25(30-19)28-15(3)29-26(23)31-20-12-27-32-24(20)16-8-6-5-7-9-16/h5-12H,1-4H3,(H,27,32)(H2,28,29,30,31)
InChIKeyNHVAUWVVCHVSFI-UHFFFAOYSA-N
XLogP5.83
TPSA117.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine (CID 118340557) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cn[nH]c3-c3ccccc3)c12.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is NHVAUWVVCHVSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-13-22(14(2)35-33-13)18-10-19-17(11-21(18)34-4)23-25(30-19)28-15(3)29-26(23)31-20-12-27-32-24(20)16-8-6-5-7-9-16/h5-12H,1-4H3,(H,27,32)(H2,28,29,30,31).
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 465.52 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-phenyl-1H-pyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 118340557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).