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

C21H20N6O2 — CID 90395609

IUPAC4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)n[nH]c3C)c12
InChIInChI=1S/C21H20N6O2/c1-9-17(10(2)26-25-9)20-19-13-7-16(28-5)14(18-11(3)27-29-12(18)4)6-15(13)24-21(19)23-8-22-20/h6-8H,1-5H3,(H,25,26)(H,22,23,24)
InChIKeyDBYMHTBRBURFFG-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.40
Rot. Bonds3

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

4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395609) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90395609
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)n[nH]c3C)c12
InChIInChI=1S/C21H20N6O2/c1-9-17(10(2)26-25-9)20-19-13-7-16(28-5)14(18-11(3)27-29-12(18)4)6-15(13)24-21(19)23-8-22-20/h6-8H,1-5H3,(H,25,26)(H,22,23,24)
InChIKeyDBYMHTBRBURFFG-UHFFFAOYSA-N
XLogP4.40
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395609) is 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)n[nH]c3C)c12.
What is the InChIKey of 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DBYMHTBRBURFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-9-17(10(2)26-25-9)20-19-13-7-16(28-5)14(18-11(3)27-29-12(18)4)6-15(13)24-21(19)23-8-22-20/h6-8H,1-5H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 388.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).