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

C26H29N5O2 — CID 144912740

IUPACcumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCC(C)c1ccccc1.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N)c12
InChIInChI=1S/C17H17N5O2.C9H12/c1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-8(2)9-6-4-3-5-7-9/h5-6H,1-4H3,(H3,18,19,20,21);3-8H,1-2H3
InChIKeyXXBZHIFTOSIPJC-UHFFFAOYSA-N
MW443.55 g/mol
LogP6.09
Rot. Bonds3

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

cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 144912740) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Namecumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID144912740
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Namecumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCC(C)c1ccccc1.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N)c12
InChIInChI=1S/C17H17N5O2.C9H12/c1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-8(2)9-6-4-3-5-7-9/h5-6H,1-4H3,(H3,18,19,20,21);3-8H,1-2H3
InChIKeyXXBZHIFTOSIPJC-UHFFFAOYSA-N
XLogP6.09
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline
CID 90388459
4-(4-chloro-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
CID 118340553
N-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N'-(1-methylpiperidin-4-yl)-1-phenylethane-1,2-diamine
CID 140789705
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(2-propan-2-ylpyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340566
4-[6-methoxy-2-methyl-4-[(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 157265027
4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 118340819
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
4-(6-methoxy-4-naphthalen-1-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
CID 129212418
4-[4-[(1,5-dimethyl-3-propan-2-ylpyrazol-4-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 160962540
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(4-propan-2-yl-2,3-dihydro-1H-pyrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 146201922
4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 158061373
4-(4-isoquinolin-8-yl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
CID 90395718

Frequently Asked Questions

What is the IUPAC name of cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (CID 144912740) is cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is CC(C)c1ccccc1.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N)c12.
What is the InChIKey of cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is XXBZHIFTOSIPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2.C9H12/c1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-8(2)9-6-4-3-5-7-9/h5-6H,1-4H3,(H3,18,19,20,21);3-8H,1-2H3.
What are the key properties of cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 443.55 g/mol, XLogP of 6.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 144912740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).