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

C26H30N6O2 — CID 160962540

IUPAC4-[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
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(C(C)C)nn(C)c3C)c12
InChIInChI=1S/C26H30N6O2/c1-12(2)25-17(14(4)32(7)30-25)9-21-24-18-11-22(33-8)19(23-13(3)31-34-15(23)5)10-20(18)29-26(24)28-16(6)27-21/h10-12H,9H2,1-8H3,(H,27,28,29)
InChIKeyXBGYBXAMAFFZGG-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.46
Rot. Bonds5

About 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

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 (PubChem CID 160962540) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID160962540
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name4-[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
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(C(C)C)nn(C)c3C)c12
InChIInChI=1S/C26H30N6O2/c1-12(2)25-17(14(4)32(7)30-25)9-21-24-18-11-22(33-8)19(23-13(3)31-34-15(23)5)10-20(18)29-26(24)28-16(6)27-21/h10-12H,9H2,1-8H3,(H,27,28,29)
InChIKeyXBGYBXAMAFFZGG-UHFFFAOYSA-N
XLogP5.46
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;1,5-dimethyl-3-propan-2-ylpyrazol-4-amine;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;methane
CID 160962539
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,5-dimethyl-3-propan-2-ylpyrazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340744
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-[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
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340691
3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole
CID 130266009
4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 152950941
N-(3,5-diethyl-1-methylpyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340733
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-ethyl-1-methylpyrazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340608
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1,3-dimethylpyrazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340883
cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 144912740
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(C(C)C)nn(C)c3C)c12.
What is the InChIKey of 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?
The InChIKey is XBGYBXAMAFFZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-12(2)25-17(14(4)32(7)30-25)9-21-24-18-11-22(33-8)19(23-13(3)31-34-15(23)5)10-20(18)29-26(24)28-16(6)27-21/h10-12H,9H2,1-8H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 458.57 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160962540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).