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

C22H22FN7O2 — CID 118348570

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cn(C)nc3CF)c12
InChIInChI=1S/C22H22FN7O2/c1-10-19(11(2)32-29-10)14-6-15-13(7-18(14)31-5)20-21(26-15)24-12(3)25-22(20)27-17-9-30(4)28-16(17)8-23/h6-7,9H,8H2,1-5H3,(H2,24,25,26,27)
InChIKeyWCCBNAKUNRVQNY-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.65
Rot. Bonds5

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

7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 118348570) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID118348570
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cn(C)nc3CF)c12
InChIInChI=1S/C22H22FN7O2/c1-10-19(11(2)32-29-10)14-6-15-13(7-18(14)31-5)20-21(26-15)24-12(3)25-22(20)27-17-9-30(4)28-16(17)8-23/h6-7,9H,8H2,1-5H3,(H2,24,25,26,27)
InChIKeyWCCBNAKUNRVQNY-UHFFFAOYSA-N
XLogP4.65
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
CID 90395752
N-(3-Cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido(4,5-b)indol-4-amine
CID 118340554
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340603
4-(2-(Methoxymethyl)-1-((R)-1-phenylethyl)-8-((S)-pyrrolidin-3-ylmethoxy)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
CID 146018691
Bet-IN-1
CID 71258968
1-(3-Cyclopropyl-5-Methyl-1h-Pyrazol-4-Yl)-7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-8-Methoxy-5h-Pyrido[4,3-B]indole
CID 77846025
N-tert-butyl-2-(5-(difluoromethoxy)-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280456
US9675697, Cpd. No. 68
CID 90395617
4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90395619
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340538
N-(2-tert-butyl-5-methylpyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 118340612
7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
CID 118340663

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (CID 118348570) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cn(C)nc3CF)c12.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is WCCBNAKUNRVQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-10-19(11(2)32-29-10)14-6-15-13(7-18(14)31-5)20-21(26-15)24-12(3)25-22(20)27-17-9-30(4)28-16(17)8-23/h6-7,9H,8H2,1-5H3,(H2,24,25,26,27).
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 435.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(fluoromethyl)-1-methylpyrazol-4-yl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 118348570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).