[(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone

C21H24N6O2 — CID 125004119

IUPAC[(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone
SMILESCc1noc(C)c1-c1cc(C[C@@H]2CCCN(C(=O)c3cccnn3)CC2)ncn1
InChIInChI=1S/C21H24N6O2/c1-14-20(15(2)29-26-14)19-12-17(22-13-23-19)11-16-5-4-9-27(10-7-16)21(28)18-6-3-8-24-25-18/h3,6,8,12-13,16H,4-5,7,9-11H2,1-2H3/t16-/m1/s1
InChIKeySWMMUCLGHQPBTQ-MRXNPFEDSA-N
MW392.46 g/mol
LogP3.02
Rot. Bonds4

About [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone

[(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone (PubChem CID 125004119) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone
PubChem CID125004119
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name[(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone
SMILESCc1noc(C)c1-c1cc(C[C@@H]2CCCN(C(=O)c3cccnn3)CC2)ncn1
InChIInChI=1S/C21H24N6O2/c1-14-20(15(2)29-26-14)19-12-17(22-13-23-19)11-16-5-4-9-27(10-7-16)21(28)18-6-3-8-24-25-18/h3,6,8,12-13,16H,4-5,7,9-11H2,1-2H3/t16-/m1/s1
InChIKeySWMMUCLGHQPBTQ-MRXNPFEDSA-N
XLogP3.02
TPSA97.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone with MolForge

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Related Compounds

[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyrimidin-4-ylmethanone
CID 110135483
[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110129286
[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 110129472
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110129119
[(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124989034
2-amino-1-[(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124990596
[(3S)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 124988744
[(3R)-3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 124990893
3-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]propanamide
CID 175656733
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110129347
[(3S)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 124941515
[3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 110129263

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone?
The IUPAC name of [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone (CID 125004119) is [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone.
What is the SMILES notation for [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone?
The canonical SMILES for [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone is Cc1noc(C)c1-c1cc(C[C@@H]2CCCN(C(=O)c3cccnn3)CC2)ncn1.
What is the InChIKey of [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone?
The InChIKey is SWMMUCLGHQPBTQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14-20(15(2)29-26-14)19-12-17(22-13-23-19)11-16-5-4-9-27(10-7-16)21(28)18-6-3-8-24-25-18/h3,6,8,12-13,16H,4-5,7,9-11H2,1-2H3/t16-/m1/s1.
What are the key properties of [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone?
[(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone has a molecular weight of 392.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]azepan-1-yl]-pyridazin-3-ylmethanone is sourced from PubChem (CID 125004119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).