2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol

C26H25N7O3 — CID 118340829

IUPAC2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(CCO)c4ccccc34)c12
InChIInChI=1S/C26H25N7O3/c1-13-22(14(2)36-32-13)18-11-19-17(12-21(18)35-4)23-25(29-19)27-15(3)28-26(23)30-24-16-7-5-6-8-20(16)33(31-24)9-10-34/h5-8,11-12,34H,9-10H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyILAUBEDRHXVTGL-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.79
Rot. Bonds6

About 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol

2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol (PubChem CID 118340829) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol
PubChem CID118340829
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(CCO)c4ccccc34)c12
InChIInChI=1S/C26H25N7O3/c1-13-22(14(2)36-32-13)18-11-19-17(12-21(18)35-4)23-25(29-19)27-15(3)28-26(23)30-24-16-7-5-6-8-20(16)33(31-24)9-10-34/h5-8,11-12,34H,9-10H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyILAUBEDRHXVTGL-UHFFFAOYSA-N
XLogP4.79
TPSA126.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol?
The IUPAC name of 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol (CID 118340829) is 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(CCO)c4ccccc34)c12.
What is the InChIKey of 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol?
The InChIKey is ILAUBEDRHXVTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-13-22(14(2)36-32-13)18-11-19-17(12-21(18)35-4)23-25(29-19)27-15(3)28-26(23)30-24-16-7-5-6-8-20(16)33(31-24)9-10-34/h5-8,11-12,34H,9-10H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol?
2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol has a molecular weight of 483.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]amino]indazol-1-yl]ethanol is sourced from PubChem (CID 118340829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).