4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C23H25N7O2S — CID 118340589

IUPAC4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Sc3nnc(C)n3C(C)C)c12
InChIInChI=1S/C23H25N7O2S/c1-10(2)30-14(6)27-28-23(30)33-22-20-15-9-18(31-7)16(19-11(3)29-32-12(19)4)8-17(15)26-21(20)24-13(5)25-22/h8-10H,1-7H3,(H,24,25,26)
InChIKeyDXYBPSGKGXIJBG-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.33
Rot. Bonds5

About 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118340589) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118340589
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Sc3nnc(C)n3C(C)C)c12
InChIInChI=1S/C23H25N7O2S/c1-10(2)30-14(6)27-28-23(30)33-22-20-15-9-18(31-7)16(19-11(3)29-32-12(19)4)8-17(15)26-21(20)24-13(5)25-22/h8-10H,1-7H3,(H,24,25,26)
InChIKeyDXYBPSGKGXIJBG-UHFFFAOYSA-N
XLogP5.33
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 118340589) is 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Sc3nnc(C)n3C(C)C)c12.
What is the InChIKey of 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DXYBPSGKGXIJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-10(2)30-14(6)27-28-23(30)33-22-20-15-9-18(31-7)16(19-11(3)29-32-12(19)4)8-17(15)26-21(20)24-13(5)25-22/h8-10H,1-7H3,(H,24,25,26).
What are the key properties of 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 463.57 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-2-methyl-4-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118340589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).