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

C22H22N6O3 — CID 118340713

IUPACN-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3onc(C)c3C)c12
InChIInChI=1S/C22H22N6O3/c1-9-10(2)27-31-22(9)26-21-19-14-8-17(29-6)15(18-11(3)28-30-12(18)4)7-16(14)25-20(19)23-13(5)24-21/h7-8H,1-6H3,(H2,23,24,25,26)
InChIKeyBJRPIIJMZQSBTM-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.05
Rot. Bonds4

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

N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine (PubChem CID 118340713) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine.

Molecular Properties

Compound NameN-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine
PubChem CID118340713
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3onc(C)c3C)c12
InChIInChI=1S/C22H22N6O3/c1-9-10(2)27-31-22(9)26-21-19-14-8-17(29-6)15(18-11(3)28-30-12(18)4)7-16(14)25-20(19)23-13(5)24-21/h7-8H,1-6H3,(H2,23,24,25,26)
InChIKeyBJRPIIJMZQSBTM-UHFFFAOYSA-N
XLogP5.05
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine?
The IUPAC name of N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine (CID 118340713) is N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine.
What is the SMILES notation for N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine?
The canonical SMILES for N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3onc(C)c3C)c12.
What is the InChIKey of N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine?
The InChIKey is BJRPIIJMZQSBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-9-10(2)27-31-22(9)26-21-19-14-8-17(29-6)15(18-11(3)28-30-12(18)4)7-16(14)25-20(19)23-13(5)24-21/h7-8H,1-6H3,(H2,23,24,25,26).
What are the key properties of N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine?
N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine has a molecular weight of 418.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-3,4-dimethyl-1,2-oxazol-5-amine is sourced from PubChem (CID 118340713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).